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

C29H30N4O3S — CID 10346399

IUPAC2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O3S/c1-2-3-13-26-31-32-29(37-19-18-21-9-5-4-6-10-21)33(26)20-22-14-16-23(17-15-22)30-27(34)24-11-7-8-12-25(24)28(35)36/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,34)(H,35,36)
InChIKeyLDAJARNJKWPMIX-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.95
Rot. Bonds12

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

2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10346399) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10346399
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O3S/c1-2-3-13-26-31-32-29(37-19-18-21-9-5-4-6-10-21)33(26)20-22-14-16-23(17-15-22)30-27(34)24-11-7-8-12-25(24)28(35)36/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,34)(H,35,36)
InChIKeyLDAJARNJKWPMIX-UHFFFAOYSA-N
XLogP5.95
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-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
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
N-[4-(3-Phenethyl-5-propylsulfanyl-[1,2,4]triazol-4-ylmethyl)-phenyl]-phthalamic acid
CID 10323718

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10346399) is 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCCc2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is LDAJARNJKWPMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-2-3-13-26-31-32-29(37-19-18-21-9-5-4-6-10-21)33(26)20-22-14-16-23(17-15-22)30-27(34)24-11-7-8-12-25(24)28(35)36/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,34)(H,35,36).
What are the key properties of 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 514.65 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-butyl-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).