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

C23H24N4O5S — CID 10457332

IUPAC2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N4O5S/c1-2-3-8-19-25-26-23(33-14-20(28)29)27(19)13-15-9-11-16(12-10-15)24-21(30)17-6-4-5-7-18(17)22(31)32/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,24,30)(H,28,29)(H,31,32)
InChIKeyZRIBFKOEXSAQKT-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.80
Rot. Bonds11

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

2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10457332) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10457332
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCC(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N4O5S/c1-2-3-8-19-25-26-23(33-14-20(28)29)27(19)13-15-9-11-16(12-10-15)24-21(30)17-6-4-5-7-18(17)22(31)32/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,24,30)(H,28,29)(H,31,32)
InChIKeyZRIBFKOEXSAQKT-UHFFFAOYSA-N
XLogP3.80
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10457332) is 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCC(=O)O)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is ZRIBFKOEXSAQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-2-3-8-19-25-26-23(33-14-20(28)29)27(19)13-15-9-11-16(12-10-15)24-21(30)17-6-4-5-7-18(17)22(31)32/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,24,30)(H,28,29)(H,31,32).
What are the key properties of 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 468.54 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-butyl-5-(carboxymethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10457332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).