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

C17H16N4O2S — CID 652983

IUPAC2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-15(23)12-24-17-20-19-16(14-6-9-18-10-7-14)21(17)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,22,23)
InChIKeyWCUVNCSJFVQDAC-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.76
Rot. Bonds7

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

2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 652983) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID652983
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1
InChIInChI=1S/C17H16N4O2S/c22-15(23)12-24-17-20-19-16(14-6-9-18-10-7-14)21(17)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,22,23)
InChIKeyWCUVNCSJFVQDAC-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 652983) is 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1.
What is the InChIKey of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is WCUVNCSJFVQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-15(23)12-24-17-20-19-16(14-6-9-18-10-7-14)21(17)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,22,23).
What are the key properties of 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 340.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 652983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).