1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile

C9H6BrN5 — CID 39535735

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2cncc(Br)c2)n1
InChIInChI=1S/C9H6BrN5/c10-8-1-7(3-12-4-8)5-15-6-13-9(2-11)14-15/h1,3-4,6H,5H2
InChIKeyZGBWXJHMHMCWBU-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.36
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 39535735) has the molecular formula C9H6BrN5 and a molecular weight of 264.09 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID39535735
Molecular FormulaC9H6BrN5
Molecular Weight264.09 g/mol
Exact Mass262.98
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2cncc(Br)c2)n1
InChIInChI=1S/C9H6BrN5/c10-8-1-7(3-12-4-8)5-15-6-13-9(2-11)14-15/h1,3-4,6H,5H2
InChIKeyZGBWXJHMHMCWBU-UHFFFAOYSA-N
XLogP1.36
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-bromothiophen-3-yl)methyl]-1,2,4-triazole-3-carbonitrile
CID 47044678
1-[(3-bromo-4-fluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile
CID 47295802
1-[1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359542
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
3-bromo-5-[(4-iodopyrazol-1-yl)methyl]pyridine
CID 115641056
[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methanamine
CID 104810230
1-[(5-bromo-3-pyridinyl)methyl]pyrrolidine-2-carbonitrile
CID 104797256
1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine
CID 104811250
1-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carbonitrile
CID 60709671
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415
4-amino-1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carboxamide
CID 107345465
3-bromo-5-[[3-(fluoromethyl)azetidin-1-yl]methyl]pyridine
CID 171993882

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile (CID 39535735) is 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2cncc(Br)c2)n1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is ZGBWXJHMHMCWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5/c10-8-1-7(3-12-4-8)5-15-6-13-9(2-11)14-15/h1,3-4,6H,5H2.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 264.09 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 39535735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).