2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C29H28N4O5S — CID 10053126

IUPAC2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O5S/c1-2-3-12-25-31-32-29(39-18-20-8-4-5-9-22(20)27(35)36)33(25)17-19-13-15-21(16-14-19)30-26(34)23-10-6-7-11-24(23)28(37)38/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,34)(H,35,36)(H,37,38)
InChIKeyGYMMKEUZHUBKQP-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.61
Rot. Bonds12

About 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 10053126) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID10053126
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC Name2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N4O5S/c1-2-3-12-25-31-32-29(39-18-20-8-4-5-9-22(20)27(35)36)33(25)17-19-13-15-21(16-14-19)30-26(34)23-10-6-7-11-24(23)28(37)38/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,34)(H,35,36)(H,37,38)
InChIKeyGYMMKEUZHUBKQP-UHFFFAOYSA-N
XLogP5.61
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 10053126) is 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is CCCCc1nnc(SCc2ccccc2C(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is GYMMKEUZHUBKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-2-3-12-25-31-32-29(39-18-20-8-4-5-9-22(20)27(35)36)33(25)17-19-13-15-21(16-14-19)30-26(34)23-10-6-7-11-24(23)28(37)38/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,34)(H,35,36)(H,37,38).
What are the key properties of 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 544.63 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-butyl-4-[[4-[(2-carboxybenzoyl)amino]phenyl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 10053126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).