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

C17H15N3O2S — CID 764336

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-16(22)12-23-17-19-18-15(11-13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)
InChIKeyBJDMEMNVJVOBKL-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.03
Rot. Bonds6

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

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 764336) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID764336
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H15N3O2S/c21-16(22)12-23-17-19-18-15(11-13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)
InChIKeyBJDMEMNVJVOBKL-UHFFFAOYSA-N
XLogP3.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 764336) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is BJDMEMNVJVOBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-16(22)12-23-17-19-18-15(11-13-7-3-1-4-8-13)20(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22).
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 325.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 764336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).