2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine

C13H10N4S — CID 11971502

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESc1ccc(-c2nc(Sc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C13H10N4S/c1-2-6-10(7-3-1)12-15-13(17-16-12)18-11-8-4-5-9-14-11/h1-9H,(H,15,16,17)
InChIKeyDIGBXWRLFWIWBT-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.02
Rot. Bonds3

About 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine (PubChem CID 11971502) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
PubChem CID11971502
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
SMILESc1ccc(-c2nc(Sc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C13H10N4S/c1-2-6-10(7-3-1)12-15-13(17-16-12)18-11-8-4-5-9-14-11/h1-9H,(H,15,16,17)
InChIKeyDIGBXWRLFWIWBT-UHFFFAOYSA-N
XLogP3.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine (CID 11971502) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine is c1ccc(-c2nc(Sc3ccccn3)n[nH]2)cc1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
The InChIKey is DIGBXWRLFWIWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c1-2-6-10(7-3-1)12-15-13(17-16-12)18-11-8-4-5-9-14-11/h1-9H,(H,15,16,17).
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine has a molecular weight of 254.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 11971502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).