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

C13H11BrN4S — CID 11971501

IUPAC2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide
SMILESBr.c1ccc(-c2nc(Sc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C13H10N4S.BrH/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);1H
InChIKeyUBVNRCHOYJZQIG-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.60
Rot. Bonds3

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

2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide (PubChem CID 11971501) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide.

Molecular Properties

Compound Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide
PubChem CID11971501
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide
SMILESBr.c1ccc(-c2nc(Sc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C13H10N4S.BrH/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);1H
InChIKeyUBVNRCHOYJZQIG-UHFFFAOYSA-N
XLogP3.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.60
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;hydrobromide?
The IUPAC name of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide (CID 11971501) is 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide.
What is the SMILES notation for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide?
The canonical SMILES for 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide is Br.c1ccc(-c2nc(Sc3ccccn3)n[nH]2)cc1.
What is the InChIKey of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide?
The InChIKey is UBVNRCHOYJZQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S.BrH/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);1H.
What are the key properties of 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide?
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine;hydrobromide has a molecular weight of 335.23 g/mol, XLogP of 3.60, 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;hydrobromide is sourced from PubChem (CID 11971501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).