4-[2-(2H-triazol-4-yl)ethyl]benzonitrile

C11H10N4 — CID 112717906

IUPAC4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2cn[nH]n2)cc1
InChIInChI=1S/C11H10N4/c12-7-10-3-1-9(2-4-10)5-6-11-8-13-15-14-11/h1-4,8H,5-6H2,(H,13,14,15)
InChIKeyOBBDNGOQXSEXQV-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.46
Rot. Bonds3

About 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile

4-[2-(2H-triazol-4-yl)ethyl]benzonitrile (PubChem CID 112717906) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
PubChem CID112717906
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2cn[nH]n2)cc1
InChIInChI=1S/C11H10N4/c12-7-10-3-1-9(2-4-10)5-6-11-8-13-15-14-11/h1-4,8H,5-6H2,(H,13,14,15)
InChIKeyOBBDNGOQXSEXQV-UHFFFAOYSA-N
XLogP1.46
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloromethyl)-4-[2-(2H-triazol-4-yl)ethyl]benzonitrile
CID 90824667
4-[1-(2H-triazol-4-yl)propan-2-yl]benzonitrile
CID 112717908
4-(2H-triazol-4-yloxymethyl)benzonitrile
CID 155653521
4-[5-[2-(4-ethylphenyl)ethyl]-2-pyridinyl]benzonitrile
CID 19842018
4-(2-hydroxyethyl)benzonitrile
CID 2800815
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-(3-cyanopropyl)benzonitrile
CID 83927462
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(5-ethyl-1H-imidazol-2-yl)methyl]benzonitrile
CID 173306773
4-[(E)-2-[3-(2H-triazol-4-yl)phenyl]ethenyl]benzonitrile
CID 174973004
4-(2-quinazolin-4-yloxyethyl)benzonitrile
CID 67619603

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile (CID 112717906) is 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile is N#Cc1ccc(CCc2cn[nH]n2)cc1.
What is the InChIKey of 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
The InChIKey is OBBDNGOQXSEXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c12-7-10-3-1-9(2-4-10)5-6-11-8-13-15-14-11/h1-4,8H,5-6H2,(H,13,14,15).
What are the key properties of 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile?
4-[2-(2H-triazol-4-yl)ethyl]benzonitrile has a molecular weight of 198.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2H-triazol-4-yl)ethyl]benzonitrile is sourced from PubChem (CID 112717906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).