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

C26H24N4O3S — CID 10434949

IUPAC2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCSc1nnc(Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H24N4O3S/c1-2-34-26-29-28-23(16-18-8-4-3-5-9-18)30(26)17-19-12-14-20(15-13-19)27-24(31)21-10-6-7-11-22(21)25(32)33/h3-15H,2,16-17H2,1H3,(H,27,31)(H,32,33)
InChIKeyXAZOKVYOPNFGTM-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.98
Rot. Bonds9

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

2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10434949) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10434949
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCSc1nnc(Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H24N4O3S/c1-2-34-26-29-28-23(16-18-8-4-3-5-9-18)30(26)17-19-12-14-20(15-13-19)27-24(31)21-10-6-7-11-22(21)25(32)33/h3-15H,2,16-17H2,1H3,(H,27,31)(H,32,33)
InChIKeyXAZOKVYOPNFGTM-UHFFFAOYSA-N
XLogP4.98
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

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
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
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-Benzylsulfanyl-5-propyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10074143
N-{4-[3-Butyl-5-(2-oxo-2-phenyl-ethylsulfanyl)-[1,2,4]triazol-4-ylmethyl]-phenyl}-phthalamic acid
CID 10098452

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (CID 10434949) is 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is CCSc1nnc(Cc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is XAZOKVYOPNFGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-2-34-26-29-28-23(16-18-8-4-3-5-9-18)30(26)17-19-12-14-20(15-13-19)27-24(31)21-10-6-7-11-22(21)25(32)33/h3-15H,2,16-17H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 472.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-benzyl-5-ethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10434949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).