4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

C23H19N3O2S — CID 1239283

IUPAC4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H19N3O2S/c27-22(28)20-13-11-18(12-14-20)16-29-23-25-24-21(19-9-5-2-6-10-19)26(23)15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,27,28)
InChIKeyJMMYBKOVJPETAI-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.98
Rot. Bonds7

About 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 1239283) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID1239283
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C23H19N3O2S/c27-22(28)20-13-11-18(12-14-20)16-29-23-25-24-21(19-9-5-2-6-10-19)26(23)15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,27,28)
InChIKeyJMMYBKOVJPETAI-UHFFFAOYSA-N
XLogP4.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 561163
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 24718336
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
3-benzylsulfanyl-5-phenyl-4-propyl-1,2,4-triazole
CID 126096377
4-benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 1239283) is 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is JMMYBKOVJPETAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-22(28)20-13-11-18(12-14-20)16-29-23-25-24-21(19-9-5-2-6-10-19)26(23)15-17-7-3-1-4-8-17/h1-14H,15-16H2,(H,27,28).
What are the key properties of 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1239283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).