3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine

C8H7BrN4 — CID 166607440

IUPAC3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine
SMILESCc1ncn(-c2ccncc2Br)n1
InChIInChI=1S/C8H7BrN4/c1-6-11-5-13(12-6)8-2-3-10-4-7(8)9/h2-5H,1H3
InChIKeyJXBNMJKXIMZYBN-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.73
Rot. Bonds1

About 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine

3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine (PubChem CID 166607440) has the molecular formula C8H7BrN4 and a molecular weight of 239.08 g/mol. Its IUPAC name is 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine.

Molecular Properties

Compound Name3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine
PubChem CID166607440
Molecular FormulaC8H7BrN4
Molecular Weight239.08 g/mol
Exact Mass237.99
IUPAC Name3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine
SMILESCc1ncn(-c2ccncc2Br)n1
InChIInChI=1S/C8H7BrN4/c1-6-11-5-13(12-6)8-2-3-10-4-7(8)9/h2-5H,1H3
InChIKeyJXBNMJKXIMZYBN-UHFFFAOYSA-N
XLogP1.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine?
The IUPAC name of 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine (CID 166607440) is 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine.
What is the SMILES notation for 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine?
The canonical SMILES for 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine is Cc1ncn(-c2ccncc2Br)n1.
What is the InChIKey of 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine?
The InChIKey is JXBNMJKXIMZYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4/c1-6-11-5-13(12-6)8-2-3-10-4-7(8)9/h2-5H,1H3.
What are the key properties of 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine?
3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine has a molecular weight of 239.08 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methyl-1,2,4-triazol-1-yl)pyridine is sourced from PubChem (CID 166607440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).