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

C29H30N4O3S — CID 10369225

IUPAC2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O3S/c1-3-4-13-26-31-32-29(37-19-22-10-6-5-9-20(22)2)33(26)18-21-14-16-23(17-15-21)30-27(34)24-11-7-8-12-25(24)28(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyKOSBNNTYXSDXNA-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.22
Rot. Bonds11

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

2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10369225) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10369225
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H30N4O3S/c1-3-4-13-26-31-32-29(37-19-22-10-6-5-9-20(22)2)33(26)18-21-14-16-23(17-15-21)30-27(34)24-11-7-8-12-25(24)28(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyKOSBNNTYXSDXNA-UHFFFAOYSA-N
XLogP6.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
CID 11756787
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 11740334
2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid
CID 54051113
2-[[5-ethyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60902600
N-(4-butylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 2206380
2-[(4-butyl-3-carbamoylphenyl)carbamoyl]benzoic acid
CID 118894327
2-butyl-N-phenylbenzamide
CID 3695058
methyl 3-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 10364253
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
[2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 83290431

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid (CID 10369225) is 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(SCc2ccccc2C)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is KOSBNNTYXSDXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-3-4-13-26-31-32-29(37-19-22-10-6-5-9-20(22)2)33(26)18-21-14-16-23(17-15-21)30-27(34)24-11-7-8-12-25(24)28(35)36/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[[3-butyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 514.65 g/mol, XLogP of 6.22, 11 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-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10369225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).