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

C29H28N4O4S — CID 10098452

IUPAC2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O4S/c1-2-3-13-26-31-32-29(38-19-25(34)21-9-5-4-6-10-21)33(26)18-20-14-16-22(17-15-20)30-27(35)23-11-7-8-12-24(23)28(36)37/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,30,35)(H,36,37)
InChIKeyOGFPAIJDFVKIOA-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.59
Rot. Bonds12

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

2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10098452) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10098452
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O4S/c1-2-3-13-26-31-32-29(38-19-25(34)21-9-5-4-6-10-21)33(26)18-20-14-16-22(17-15-20)30-27(35)23-11-7-8-12-24(23)28(36)37/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,30,35)(H,36,37)
InChIKeyOGFPAIJDFVKIOA-UHFFFAOYSA-N
XLogP5.59
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (CID 10098452) is 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCC(=O)c2ccccc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is OGFPAIJDFVKIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-2-3-13-26-31-32-29(38-19-25(34)21-9-5-4-6-10-21)33(26)18-20-14-16-22(17-15-20)30-27(35)23-11-7-8-12-24(23)28(36)37/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,30,35)(H,36,37).
What are the key properties of 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 528.63 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10098452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).