4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C20H20N4O3S2 — CID 1288043

IUPAC4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N4O3S2/c1-24-17(12-28-11-14-5-3-2-4-6-14)22-23-20(24)29-13-18(25)21-16-9-7-15(8-10-16)19(26)27/h2-10H,11-13H2,1H3,(H,21,25)(H,26,27)
InChIKeyYDTJCGCYUHHFBK-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.68
Rot. Bonds9

About 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1288043) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID1288043
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H20N4O3S2/c1-24-17(12-28-11-14-5-3-2-4-6-14)22-23-20(24)29-13-18(25)21-16-9-7-15(8-10-16)19(26)27/h2-10H,11-13H2,1H3,(H,21,25)(H,26,27)
InChIKeyYDTJCGCYUHHFBK-UHFFFAOYSA-N
XLogP3.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
Methyl 3-chloro-4-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16073595
Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
3-[2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 645028
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
N-{4-[3-Butyl-5-(4-trifluoromethyl-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 9985434
N-[4-(3-Butyl-5-methoxycarbonylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10028212
N-{4-[3-Butyl-5-(1-methoxycarbonyl-propylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 10029332

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 1288043) is 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is Cn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is YDTJCGCYUHHFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-24-17(12-28-11-14-5-3-2-4-6-14)22-23-20(24)29-13-18(25)21-16-9-7-15(8-10-16)19(26)27/h2-10H,11-13H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 428.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1288043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).