2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile

C13H14N4 — CID 10013930

IUPAC2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile
SMILESCCCCc1nc(-c2ccccc2C#N)n[nH]1
InChIInChI=1S/C13H14N4/c1-2-3-8-12-15-13(17-16-12)11-7-5-4-6-10(11)9-14/h4-7H,2-3,8H2,1H3,(H,15,16,17)
InChIKeyOGVLLKCZUVWCRS-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.69
Rot. Bonds4

About 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile

2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 10013930) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile
PubChem CID10013930
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile
SMILESCCCCc1nc(-c2ccccc2C#N)n[nH]1
InChIInChI=1S/C13H14N4/c1-2-3-8-12-15-13(17-16-12)11-7-5-4-6-10(11)9-14/h4-7H,2-3,8H2,1H3,(H,15,16,17)
InChIKeyOGVLLKCZUVWCRS-UHFFFAOYSA-N
XLogP2.69
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
CID 22627058
3-(2-bromophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61276916
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
3-(3-naphthalen-1-yl-1H-1,2,4-triazol-5-yl)propan-1-amine
CID 55154678
2-(2-methyl-6-pentylphenyl)benzonitrile
CID 101053248
2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
CID 10066359
5-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569309
3-(5-propyl-1H-1,2,4-triazol-3-yl)pyrazolo[1,5-a]pyridine
CID 103119741
3-(3-chloro-2-fluorophenyl)-5-propyl-1H-1,2,4-triazole
CID 81266297
2-(3-naphthalen-1-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62952070
2-(5-ethylpyrimidin-2-yl)benzonitrile
CID 141346373

Frequently Asked Questions

What is the IUPAC name of 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile (CID 10013930) is 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile is CCCCc1nc(-c2ccccc2C#N)n[nH]1.
What is the InChIKey of 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is OGVLLKCZUVWCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-3-8-12-15-13(17-16-12)11-7-5-4-6-10(11)9-14/h4-7H,2-3,8H2,1H3,(H,15,16,17).
What are the key properties of 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile?
2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 10013930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).