N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole

C25H47N7O3 — CID 158552228

IUPACN-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole
SMILESCC(C)CCNC(=O)CCCCn1cc(COC(C)C)nn1.CC(C)OCc1cn(C(C)C)nn1
InChIInChI=1S/C16H30N4O2.C9H17N3O/c1-13(2)8-9-17-16(21)7-5-6-10-20-11-15(18-19-20)12-22-14(3)4;1-7(2)12-5-9(10-11-12)6-13-8(3)4/h11,13-14H,5-10,12H2,1-4H3,(H,17,21);5,7-8H,6H2,1-4H3
InChIKeyHPWAMMUWPMZEAQ-UHFFFAOYSA-N
MW493.70 g/mol
LogP4.32
Rot. Bonds15

About N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole

N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole (PubChem CID 158552228) has the molecular formula C25H47N7O3 and a molecular weight of 493.70 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole
PubChem CID158552228
Molecular FormulaC25H47N7O3
Molecular Weight493.70 g/mol
Exact Mass493.37
IUPAC NameN-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole
SMILESCC(C)CCNC(=O)CCCCn1cc(COC(C)C)nn1.CC(C)OCc1cn(C(C)C)nn1
InChIInChI=1S/C16H30N4O2.C9H17N3O/c1-13(2)8-9-17-16(21)7-5-6-10-20-11-15(18-19-20)12-22-14(3)4;1-7(2)12-5-9(10-11-12)6-13-8(3)4/h11,13-14H,5-10,12H2,1-4H3,(H,17,21);5,7-8H,6H2,1-4H3
InChIKeyHPWAMMUWPMZEAQ-UHFFFAOYSA-N
XLogP4.32
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
CID 171554916
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 162030365
4-(3-methylbutyl)-1-(5-propan-2-yloxypentyl)triazole
CID 171725797
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
CID 153389003
1-(4-methylpentyl)-4-(2-propan-2-yloxyethyl)triazole
CID 155405262
2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide
CID 170201705
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?
The IUPAC name of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole (CID 158552228) is N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole.
What is the SMILES notation for N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?
The canonical SMILES for N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole is CC(C)CCNC(=O)CCCCn1cc(COC(C)C)nn1.CC(C)OCc1cn(C(C)C)nn1.
What is the InChIKey of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?
The InChIKey is HPWAMMUWPMZEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2.C9H17N3O/c1-13(2)8-9-17-16(21)7-5-6-10-20-11-15(18-19-20)12-22-14(3)4;1-7(2)12-5-9(10-11-12)6-13-8(3)4/h11,13-14H,5-10,12H2,1-4H3,(H,17,21);5,7-8H,6H2,1-4H3.
What are the key properties of N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole?
N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole has a molecular weight of 493.70 g/mol, XLogP of 4.32, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole is sourced from PubChem (CID 158552228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).