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

C16H13N3O2S — CID 134095383

IUPAC2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)C(Sc1ncn(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C16H13N3O2S/c20-15(21)14(12-7-3-1-4-8-12)22-16-17-11-19(18-16)13-9-5-2-6-10-13/h1-11,14H,(H,20,21)
InChIKeyQPWXELNAEPMPRL-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.19
Rot. Bonds5

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

2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 134095383) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID134095383
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)C(Sc1ncn(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C16H13N3O2S/c20-15(21)14(12-7-3-1-4-8-12)22-16-17-11-19(18-16)13-9-5-2-6-10-13/h1-11,14H,(H,20,21)
InChIKeyQPWXELNAEPMPRL-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134411
N-carbamoyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16587163
(2R)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetic acid
CID 40555263
N-(2-phenylpropyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134423
N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 18134460
N,N-diphenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51362394
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetic acid
CID 60708323
2-phenyl-2-pyridin-2-ylsulfanylacetic acid
CID 18073234
N-(2-nitrophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46508122
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 46694734

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 134095383) is 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)C(Sc1ncn(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is QPWXELNAEPMPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-15(21)14(12-7-3-1-4-8-12)22-16-17-11-19(18-16)13-9-5-2-6-10-13/h1-11,14H,(H,20,21).
What are the key properties of 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 311.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 134095383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).