1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate

C194H295FN18O24 — CID 161253826

IUPAC1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate
SMILESCC(C)C#N.CC(C)CC#N.CC(C)Cc1ccc(OCCCCC(=O)O)cc1.CC(C)Cc1ccc(OCCCCCC(=O)O)cc1.CC(C)Cc1ccc(OCCCCCCC(=O)O)cc1.CC(C)Cc1cccc(OCC(=O)O)c1.CC(C)Cc1ccccc1F.CC(C)Cc1ccccn1.CC(C)Cc1ccncc1.CC(C)Cc1nn[nH]n1.CC(C)Cc1nnn(C)n1.COC(=O)COc1cccc(CC(C)C)c1.COC(=O)NCC(C)C.COC(=O)c1cccc(COc2ccc(CC(C)C)cc2)n1.COc1cccc(CC(C)C)c1.COc1ccccc1CC(C)C.Cc1cc(CC(C)C)on1.Cc1cccc(CC(C)C)c1.Cc1nc(CC(C)C)n(C)n1.O
InChIInChI=1S/C18H21NO3.C17H26O3.C16H24O3.C15H22O3.C13H18O3.C12H16O3.2C11H16O.C11H16.C10H13F.2C9H13N.C8H15N3.C8H13NO.C6H12N4.C6H13NO2.C5H10N4.C5H9N.C4H7N.H2O/c1-13(2)11-14-7-9-16(10-8-14)22-12-15-5-4-6-17(19-15)18(20)21-3;1-14(2)13-15-8-10-16(11-9-15)20-12-6-4-3-5-7-17(18)19;1-13(2)12-14-7-9-15(10-8-14)19-11-5-3-4-6-16(17)18;1-12(2)11-13-6-8-14(9-7-13)18-10-4-3-5-15(16)17;1-10(2)7-11-5-4-6-12(8-11)16-9-13(14)15-3;1-9(2)6-10-4-3-5-11(7-10)15-8-12(13)14;1-9(2)7-10-5-4-6-11(8-10)12-3;1-9(2)8-10-6-4-5-7-11(10)12-3;1-9(2)7-11-6-4-5-10(3)8-11;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)7-9-3-5-10-6-4-9;1-8(2)7-9-5-3-4-6-10-9;1-6(2)5-8-9-7(3)10-11(8)4;1-6(2)4-8-5-7(3)9-10-8;1-5(2)4-6-7-9-10(3)8-6;1-5(2)4-7-6(8)9-3;1-4(2)3-5-6-8-9-7-5;1-5(2)3-4-6;1-4(2)3-5;/h4-10,13H,11-12H2,1-3H3;8-11,14H,3-7,12-13H2,1-2H3,(H,18,19);7-10,13H,3-6,11-12H2,1-2H3,(H,17,18);6-9,12H,3-5,10-11H2,1-2H3,(H,16,17);4-6,8,10H,7,9H2,1-3H3;3-5,7,9H,6,8H2,1-2H3,(H,13,14);4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,8H,7H2,1-2H3;2*3-6,8H,7H2,1-2H3;6H,5H2,1-4H3;5-6H,4H2,1-3H3;5H,4H2,1-3H3;5H,4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7,8,9);5H,3H2,1-2H3;4H,1-2H3;1H2
InChIKeyJUCZJJLSAFVGSU-UHFFFAOYSA-N
MW3282.59 g/mol
LogP43.93
Rot. Bonds68

About 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate

1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate (PubChem CID 161253826) has the molecular formula C194H295FN18O24 and a molecular weight of 3282.59 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate
PubChem CID161253826
Molecular FormulaC194H295FN18O24
Molecular Weight3282.59 g/mol
Exact Mass3280.24
IUPAC Name1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate
SMILESCC(C)C#N.CC(C)CC#N.CC(C)Cc1ccc(OCCCCC(=O)O)cc1.CC(C)Cc1ccc(OCCCCCC(=O)O)cc1.CC(C)Cc1ccc(OCCCCCCC(=O)O)cc1.CC(C)Cc1cccc(OCC(=O)O)c1.CC(C)Cc1ccccc1F.CC(C)Cc1ccccn1.CC(C)Cc1ccncc1.CC(C)Cc1nn[nH]n1.CC(C)Cc1nnn(C)n1.COC(=O)COc1cccc(CC(C)C)c1.COC(=O)NCC(C)C.COC(=O)c1cccc(COc2ccc(CC(C)C)cc2)n1.COc1cccc(CC(C)C)c1.COc1ccccc1CC(C)C.Cc1cc(CC(C)C)on1.Cc1cccc(CC(C)C)c1.Cc1nc(CC(C)C)n(C)n1.O
InChIInChI=1S/C18H21NO3.C17H26O3.C16H24O3.C15H22O3.C13H18O3.C12H16O3.2C11H16O.C11H16.C10H13F.2C9H13N.C8H15N3.C8H13NO.C6H12N4.C6H13NO2.C5H10N4.C5H9N.C4H7N.H2O/c1-13(2)11-14-7-9-16(10-8-14)22-12-15-5-4-6-17(19-15)18(20)21-3;1-14(2)13-15-8-10-16(11-9-15)20-12-6-4-3-5-7-17(18)19;1-13(2)12-14-7-9-15(10-8-14)19-11-5-3-4-6-16(17)18;1-12(2)11-13-6-8-14(9-7-13)18-10-4-3-5-15(16)17;1-10(2)7-11-5-4-6-12(8-11)16-9-13(14)15-3;1-9(2)6-10-4-3-5-11(7-10)15-8-12(13)14;1-9(2)7-10-5-4-6-11(8-10)12-3;1-9(2)8-10-6-4-5-7-11(10)12-3;1-9(2)7-11-6-4-5-10(3)8-11;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)7-9-3-5-10-6-4-9;1-8(2)7-9-5-3-4-6-10-9;1-6(2)5-8-9-7(3)10-11(8)4;1-6(2)4-8-5-7(3)9-10-8;1-5(2)4-6-7-9-10(3)8-6;1-5(2)4-7-6(8)9-3;1-4(2)3-5-6-8-9-7-5;1-5(2)3-4-6;1-4(2)3-5;/h4-10,13H,11-12H2,1-3H3;8-11,14H,3-7,12-13H2,1-2H3,(H,18,19);7-10,13H,3-6,11-12H2,1-2H3,(H,17,18);6-9,12H,3-5,10-11H2,1-2H3,(H,16,17);4-6,8,10H,7,9H2,1-3H3;3-5,7,9H,6,8H2,1-2H3,(H,13,14);4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,8H,7H2,1-2H3;2*3-6,8H,7H2,1-2H3;6H,5H2,1-4H3;5-6H,4H2,1-3H3;5H,4H2,1-3H3;5H,4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7,8,9);5H,3H2,1-2H3;4H,1-2H3;1H2
InChIKeyJUCZJJLSAFVGSU-UHFFFAOYSA-N
XLogP43.93
TPSA586.52 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds68
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003282.59
LogP ≤ 543.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate with MolForge

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Related Compounds

2-[[2-(2-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225581
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
1-fluoro-2-(2-methylpropyl)benzene;methane;2-methylpropylbenzene;2-(2-methylpropyl)pyridine
CID 162035254
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996610
2-[[2-(4-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233159
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996624
(E)-N-[1-(3-methoxyphenyl)propan-2-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 86941732
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
N-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39157817
4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196015
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 126585653
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125089763

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate?
The IUPAC name of 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate (CID 161253826) is 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate?
The canonical SMILES for 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate is CC(C)C#N.CC(C)CC#N.CC(C)Cc1ccc(OCCCCC(=O)O)cc1.CC(C)Cc1ccc(OCCCCCC(=O)O)cc1.CC(C)Cc1ccc(OCCCCCCC(=O)O)cc1.CC(C)Cc1cccc(OCC(=O)O)c1.CC(C)Cc1ccccc1F.CC(C)Cc1ccccn1.CC(C)Cc1ccncc1.CC(C)Cc1nn[nH]n1.CC(C)Cc1nnn(C)n1.COC(=O)COc1cccc(CC(C)C)c1.COC(=O)NCC(C)C.COC(=O)c1cccc(COc2ccc(CC(C)C)cc2)n1.COc1cccc(CC(C)C)c1.COc1ccccc1CC(C)C.Cc1cc(CC(C)C)on1.Cc1cccc(CC(C)C)c1.Cc1nc(CC(C)C)n(C)n1.O.
What is the InChIKey of 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate?
The InChIKey is JUCZJJLSAFVGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C17H26O3.C16H24O3.C15H22O3.C13H18O3.C12H16O3.2C11H16O.C11H16.C10H13F.2C9H13N.C8H15N3.C8H13NO.C6H12N4.C6H13NO2.C5H10N4.C5H9N.C4H7N.H2O/c1-13(2)11-14-7-9-16(10-8-14)22-12-15-5-4-6-17(19-15)18(20)21-3;1-14(2)13-15-8-10-16(11-9-15)20-12-6-4-3-5-7-17(18)19;1-13(2)12-14-7-9-15(10-8-14)19-11-5-3-4-6-16(17)18;1-12(2)11-13-6-8-14(9-7-13)18-10-4-3-5-15(16)17;1-10(2)7-11-5-4-6-12(8-11)16-9-13(14)15-3;1-9(2)6-10-4-3-5-11(7-10)15-8-12(13)14;1-9(2)7-10-5-4-6-11(8-10)12-3;1-9(2)8-10-6-4-5-7-11(10)12-3;1-9(2)7-11-6-4-5-10(3)8-11;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)7-9-3-5-10-6-4-9;1-8(2)7-9-5-3-4-6-10-9;1-6(2)5-8-9-7(3)10-11(8)4;1-6(2)4-8-5-7(3)9-10-8;1-5(2)4-6-7-9-10(3)8-6;1-5(2)4-7-6(8)9-3;1-4(2)3-5-6-8-9-7-5;1-5(2)3-4-6;1-4(2)3-5;/h4-10,13H,11-12H2,1-3H3;8-11,14H,3-7,12-13H2,1-2H3,(H,18,19);7-10,13H,3-6,11-12H2,1-2H3,(H,17,18);6-9,12H,3-5,10-11H2,1-2H3,(H,16,17);4-6,8,10H,7,9H2,1-3H3;3-5,7,9H,6,8H2,1-2H3,(H,13,14);4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,8H,7H2,1-2H3;2*3-6,8H,7H2,1-2H3;6H,5H2,1-4H3;5-6H,4H2,1-3H3;5H,4H2,1-3H3;5H,4H2,1-3H3,(H,7,8);4H,3H2,1-2H3,(H,6,7,8,9);5H,3H2,1-2H3;4H,1-2H3;1H2.
What are the key properties of 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate?
1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate has a molecular weight of 3282.59 g/mol, XLogP of 43.93, 68 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylpropyl)-1,2,4-triazole;1-fluoro-2-(2-methylpropyl)benzene;1-methoxy-2-(2-methylpropyl)benzene;1-methoxy-3-(2-methylpropyl)benzene;3-methylbutanenitrile;1-methyl-3-(2-methylpropyl)benzene;methyl N-(2-methylpropyl)carbamate;3-methyl-5-(2-methylpropyl)-1,2-oxazole;methyl 2-[3-(2-methylpropyl)phenoxy]acetate;methyl 6-[[4-(2-methylpropyl)phenoxy]methyl]pyridine-2-carboxylate;2-methyl-5-(2-methylpropyl)tetrazole;2-methylpropanenitrile;2-[3-(2-methylpropyl)phenoxy]acetic acid;7-[4-(2-methylpropyl)phenoxy]heptanoic acid;6-[4-(2-methylpropyl)phenoxy]hexanoic acid;5-[4-(2-methylpropyl)phenoxy]pentanoic acid;2-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine;5-(2-methylpropyl)-2H-tetrazole;hydrate is sourced from PubChem (CID 161253826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).