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

C29H30N4O4S — CID 10029950

IUPAC2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O4S/c1-3-4-12-26-31-32-29(38-19-21-8-7-9-23(17-21)37-2)33(26)18-20-13-15-22(16-14-20)30-27(34)24-10-5-6-11-25(24)28(35)36/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyFNWLOPXKWAGUGP-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.92
Rot. Bonds12

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

2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10029950) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10029950
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O4S/c1-3-4-12-26-31-32-29(38-19-21-8-7-9-23(17-21)37-2)33(26)18-20-13-15-22(16-14-20)30-27(34)24-10-5-6-11-25(24)28(35)36/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyFNWLOPXKWAGUGP-UHFFFAOYSA-N
XLogP5.92
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.92
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-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10029950) is 2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCc2cccc(OC)c2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is FNWLOPXKWAGUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-3-4-12-26-31-32-29(38-19-21-8-7-9-23(17-21)37-2)33(26)18-20-13-15-22(16-14-20)30-27(34)24-10-5-6-11-25(24)28(35)36/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 530.65 g/mol, XLogP of 5.92, 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-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10029950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).