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

C17H16N4O2S — CID 50971434

IUPAC2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CCc2ccccc2)n1-c1cccnc1
InChIInChI=1S/C17H16N4O2S/c22-16(23)12-24-17-20-19-15(9-8-13-5-2-1-3-6-13)21(17)14-7-4-10-18-11-14/h1-7,10-11H,8-9,12H2,(H,22,23)
InChIKeyONACZLLVQHQIFF-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.62
Rot. Bonds7

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

2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 50971434) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID50971434
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CCc2ccccc2)n1-c1cccnc1
InChIInChI=1S/C17H16N4O2S/c22-16(23)12-24-17-20-19-15(9-8-13-5-2-1-3-6-13)21(17)14-7-4-10-18-11-14/h1-7,10-11H,8-9,12H2,(H,22,23)
InChIKeyONACZLLVQHQIFF-UHFFFAOYSA-N
XLogP2.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
2-[(5-methyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074350
2-[[5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50965747
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1021606
2-[[5-(2-methylsulfanylethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391720
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
2-[[5-[(1S)-1-propan-2-yloxyethyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95146865
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
2-[[5-ethyl-4-(2-pyridin-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60914108
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 50971434) is 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CCc2ccccc2)n1-c1cccnc1.
What is the InChIKey of 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ONACZLLVQHQIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-16(23)12-24-17-20-19-15(9-8-13-5-2-1-3-6-13)21(17)14-7-4-10-18-11-14/h1-7,10-11H,8-9,12H2,(H,22,23).
What are the key properties of 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 340.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-phenylethyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 50971434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).