2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid

C27H26N4O3S — CID 10074143

IUPAC2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCc1nnc(SCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N4O3S/c1-2-8-24-29-30-27(35-18-20-9-4-3-5-10-20)31(24)17-19-13-15-21(16-14-19)28-25(32)22-11-6-7-12-23(22)26(33)34/h3-7,9-16H,2,8,17-18H2,1H3,(H,28,32)(H,33,34)
InChIKeyXQPCAWFBASERGW-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.52
Rot. Bonds10

About 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid

2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10074143) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10074143
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCc1nnc(SCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H26N4O3S/c1-2-8-24-29-30-27(35-18-20-9-4-3-5-10-20)31(24)17-19-13-15-21(16-14-19)28-25(32)22-11-6-7-12-23(22)26(33)34/h3-7,9-16H,2,8,17-18H2,1H3,(H,28,32)(H,33,34)
InChIKeyXQPCAWFBASERGW-UHFFFAOYSA-N
XLogP5.52
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
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
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
N-{4-[3-Butyl-5-(3-methoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 10029950
2-{4-[3-butyl-5-(2-methyloxycarbonylbenzylsulfanyl)-4H-1,2,4-triazol-4-ylmethyl]phenylcarbamoyl}benzoic acid
CID 10030665
2-{4-[3-butyl-5-(2-carboxybenzylsulfanyl)-4H-1,2,4-triazol-4-ylmethyl]phenylcarbamoyl}benzoic acid
CID 10053126
N-{4-[3-Butyl-5-(2-oxo-2-phenyl-ethylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 10098452
N-[4-(3-Phenethyl-5-propylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10323718
N-[4-(3-Butyl-5-methylcarbamoylmethylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10345129

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (CID 10074143) is 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is CCCc1nnc(SCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is XQPCAWFBASERGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-2-8-24-29-30-27(35-18-20-9-4-3-5-10-20)31(24)17-19-13-15-21(16-14-19)28-25(32)22-11-6-7-12-23(22)26(33)34/h3-7,9-16H,2,8,17-18H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 486.60 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-benzylsulfanyl-5-propyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10074143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).