4-(4,5-dimethyltriazol-2-yl)benzonitrile

C11H10N4 — CID 171625810

IUPAC4-(4,5-dimethyltriazol-2-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)nc1C
InChIInChI=1S/C11H10N4/c1-8-9(2)14-15(13-8)11-5-3-10(7-12)4-6-11/h3-6H,1-2H3
InChIKeyFVOLNUVKOMRXMI-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.76
Rot. Bonds1

About 4-(4,5-dimethyltriazol-2-yl)benzonitrile

4-(4,5-dimethyltriazol-2-yl)benzonitrile (PubChem CID 171625810) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-(4,5-dimethyltriazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4,5-dimethyltriazol-2-yl)benzonitrile
PubChem CID171625810
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name4-(4,5-dimethyltriazol-2-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)nc1C
InChIInChI=1S/C11H10N4/c1-8-9(2)14-15(13-8)11-5-3-10(7-12)4-6-11/h3-6H,1-2H3
InChIKeyFVOLNUVKOMRXMI-UHFFFAOYSA-N
XLogP1.76
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methyltetrazol-2-yl)benzonitrile
CID 129139556
2-(4-formylphenyl)-5-methyltriazole-4-carbonitrile
CID 23465194
2-(4-bromophenyl)-4,5-dimethyltriazole;ethane
CID 171626210
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(3-amino-5-methylpyrazol-1-yl)benzonitrile
CID 46705137
4-(5-chloro-4-formyl-3-methylpyrazol-1-yl)benzonitrile
CID 43259460
4-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 166589479
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzonitrile
CID 102168714
4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 93270263
4-(5-chloro-3-ethyl-4-methylpyrazol-1-yl)benzonitrile
CID 66021994
4-[3,5-dimethyl-4-[(4-methylphenyl)diazenyl]pyrazol-1-yl]benzonitrile
CID 139069713
4-(1-aminoethyl)benzonitrile
CID 11544790

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyltriazol-2-yl)benzonitrile?
The IUPAC name of 4-(4,5-dimethyltriazol-2-yl)benzonitrile (CID 171625810) is 4-(4,5-dimethyltriazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(4,5-dimethyltriazol-2-yl)benzonitrile?
The canonical SMILES for 4-(4,5-dimethyltriazol-2-yl)benzonitrile is Cc1nn(-c2ccc(C#N)cc2)nc1C.
What is the InChIKey of 4-(4,5-dimethyltriazol-2-yl)benzonitrile?
The InChIKey is FVOLNUVKOMRXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c1-8-9(2)14-15(13-8)11-5-3-10(7-12)4-6-11/h3-6H,1-2H3.
What are the key properties of 4-(4,5-dimethyltriazol-2-yl)benzonitrile?
4-(4,5-dimethyltriazol-2-yl)benzonitrile has a molecular weight of 198.23 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyltriazol-2-yl)benzonitrile is sourced from PubChem (CID 171625810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).