hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

C66H66N20Na6O20S — CID 158753674

IUPAChexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(C(C)C(=O)[O-])n[nH]1.COc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1.COc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1NS(=O)Oc1cc(C)ccc1C.Cc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1.Cc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1[N+](=O)[O-].Cc1nc(CC(=O)[O-])n[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C19H20N4O5S.C11H10N4O4.C11H11N3O3.C11H11N3O2.C9H13N3O4.C5H7N3O2.6Na/c1-11-4-5-12(2)16(8-11)28-29(26)23-14-9-13(6-7-15(14)27-3)19-20-17(21-22-19)10-18(24)25;1-6-2-3-7(4-8(6)15(18)19)11-12-9(13-14-11)5-10(16)17;1-17-8-4-2-7(3-5-8)11-12-9(13-14-11)6-10(15)16;1-7-2-4-8(5-3-7)11-12-9(13-14-11)6-10(15)16;1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;1-3-6-4(8-7-3)2-5(9)10;;;;;;/h4-9,23H,10H2,1-3H3,(H,24,25)(H,20,21,22);2-4H,5H2,1H3,(H,16,17)(H,12,13,14);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);2H2,1H3,(H,9,10)(H,6,7,8);;;;;;/q;;;;;;6*+1/p-6
InChIKeyINUGXEGEANOXKV-UHFFFAOYSA-H
MW1629.38 g/mol
LogP-19.52
Rot. Bonds26

About hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 158753674) has the molecular formula C66H66N20Na6O20S and a molecular weight of 1629.38 g/mol. Its IUPAC name is hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Namehexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
PubChem CID158753674
Molecular FormulaC66H66N20Na6O20S
Molecular Weight1629.38 g/mol
Exact Mass1628.39
IUPAC Namehexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)Cc1nc(C(C)C(=O)[O-])n[nH]1.COc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1.COc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1NS(=O)Oc1cc(C)ccc1C.Cc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1.Cc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1[N+](=O)[O-].Cc1nc(CC(=O)[O-])n[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C19H20N4O5S.C11H10N4O4.C11H11N3O3.C11H11N3O2.C9H13N3O4.C5H7N3O2.6Na/c1-11-4-5-12(2)16(8-11)28-29(26)23-14-9-13(6-7-15(14)27-3)19-20-17(21-22-19)10-18(24)25;1-6-2-3-7(4-8(6)15(18)19)11-12-9(13-14-11)5-10(16)17;1-17-8-4-2-7(3-5-8)11-12-9(13-14-11)6-10(15)16;1-7-2-4-8(5-3-7)11-12-9(13-14-11)6-10(15)16;1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;1-3-6-4(8-7-3)2-5(9)10;;;;;;/h4-9,23H,10H2,1-3H3,(H,24,25)(H,20,21,22);2-4H,5H2,1H3,(H,16,17)(H,12,13,14);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);2H2,1H3,(H,9,10)(H,6,7,8);;;;;;/q;;;;;;6*+1/p-6
InChIKeyINUGXEGEANOXKV-UHFFFAOYSA-H
XLogP-19.52
TPSA616.43 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.38
LogP ≤ 5-19.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate with MolForge

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Related Compounds

2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoic acid
CID 160572440
2-bromo-2-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetic acid;2-bromo-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetic acid;2-chloro-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid
CID 90829743
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
CID 113366463
5-[(4-chlorophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826463
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
5-[(4-bromophenoxy)methyl]-3-(3-methyl-4-nitrophenyl)-1H-1,2,4-triazole
CID 43826467
ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264437
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111937893
4-anilino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-nitrobenzamide
CID 56524164
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline
CID 97320775

Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (CID 158753674) is hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is CCOC(=O)Cc1nc(C(C)C(=O)[O-])n[nH]1.COc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1.COc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1NS(=O)Oc1cc(C)ccc1C.Cc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1.Cc1ccc(-c2n[nH]c(CC(=O)[O-])n2)cc1[N+](=O)[O-].Cc1nc(CC(=O)[O-])n[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is INUGXEGEANOXKV-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H20N4O5S.C11H10N4O4.C11H11N3O3.C11H11N3O2.C9H13N3O4.C5H7N3O2.6Na/c1-11-4-5-12(2)16(8-11)28-29(26)23-14-9-13(6-7-15(14)27-3)19-20-17(21-22-19)10-18(24)25;1-6-2-3-7(4-8(6)15(18)19)11-12-9(13-14-11)5-10(16)17;1-17-8-4-2-7(3-5-8)11-12-9(13-14-11)6-10(15)16;1-7-2-4-8(5-3-7)11-12-9(13-14-11)6-10(15)16;1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;1-3-6-4(8-7-3)2-5(9)10;;;;;;/h4-9,23H,10H2,1-3H3,(H,24,25)(H,20,21,22);2-4H,5H2,1H3,(H,16,17)(H,12,13,14);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);2-5H,6H2,1H3,(H,15,16)(H,12,13,14);5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);2H2,1H3,(H,9,10)(H,6,7,8);;;;;;/q;;;;;;6*+1/p-6.
What are the key properties of hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 1629.38 g/mol, XLogP of -19.52, 26 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 158753674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).