5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile

C9H7BrN6 — CID 166567908

IUPAC5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile
SMILESCC(Br)c1nc(C#N)nn1-c1ncccn1
InChIInChI=1S/C9H7BrN6/c1-6(10)8-14-7(5-11)15-16(8)9-12-3-2-4-13-9/h2-4,6H,1H3
InChIKeyNHSAPLYEKAGWMH-UHFFFAOYSA-N
MW279.10 g/mol
LogP1.38
Rot. Bonds2

About 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile

5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile (PubChem CID 166567908) has the molecular formula C9H7BrN6 and a molecular weight of 279.10 g/mol. Its IUPAC name is 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile
PubChem CID166567908
Molecular FormulaC9H7BrN6
Molecular Weight279.10 g/mol
Exact Mass277.99
IUPAC Name5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile
SMILESCC(Br)c1nc(C#N)nn1-c1ncccn1
InChIInChI=1S/C9H7BrN6/c1-6(10)8-14-7(5-11)15-16(8)9-12-3-2-4-13-9/h2-4,6H,1H3
InChIKeyNHSAPLYEKAGWMH-UHFFFAOYSA-N
XLogP1.38
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;hydrochloride
CID 174214461
5-[(1S)-1-aminoethyl]-1-pyrimidin-2-yl-1,2,4-triazol-3-amine
CID 155586710
1-(5-chloro-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 155586669
pyrimidine-2-carbonitrile;hydrochloride
CID 70084001
3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156721555
5-(4-methylphenyl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39361106
4-(2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 59706942
azane;2-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidine
CID 175302032
2-(5-chloro-3-methyl-1,2,4-triazol-1-yl)pyrimidine
CID 30032568
3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 135185436
1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221938
N-[(1S)-1-[5-[methoxy(methyl)amino]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]formamide
CID 156721570

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile (CID 166567908) is 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile is CC(Br)c1nc(C#N)nn1-c1ncccn1.
What is the InChIKey of 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile?
The InChIKey is NHSAPLYEKAGWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6/c1-6(10)8-14-7(5-11)15-16(8)9-12-3-2-4-13-9/h2-4,6H,1H3.
What are the key properties of 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile?
5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile has a molecular weight of 279.10 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-1-pyrimidin-2-yl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 166567908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).