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

C15H12N4O2S — CID 15152712

IUPAC2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccn2)n1-c1ccccc1
InChIInChI=1S/C15H12N4O2S/c20-13(21)10-22-15-18-17-14(12-8-4-5-9-16-12)19(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
InChIKeyGHIMBMWMTALUPZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.51
Rot. Bonds5

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

2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 15152712) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID15152712
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccn2)n1-c1ccccc1
InChIInChI=1S/C15H12N4O2S/c20-13(21)10-22-15-18-17-14(12-8-4-5-9-16-12)19(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
InChIKeyGHIMBMWMTALUPZ-UHFFFAOYSA-N
XLogP2.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 15152712) is 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccccn2)n1-c1ccccc1.
What is the InChIKey of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is GHIMBMWMTALUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-13(21)10-22-15-18-17-14(12-8-4-5-9-16-12)19(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21).
What are the key properties of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 15152712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).