2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile

C11H9FN4 — CID 58877905

IUPAC2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile
SMILESCc1nnn(-c2cc(F)ccc2C#N)c1C
InChIInChI=1S/C11H9FN4/c1-7-8(2)16(15-14-7)11-5-10(12)4-3-9(11)6-13/h3-5H,1-2H3
InChIKeyJOQLJBSJAZRAMN-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.89
Rot. Bonds1

About 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile

2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile (PubChem CID 58877905) has the molecular formula C11H9FN4 and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile
PubChem CID58877905
Molecular FormulaC11H9FN4
Molecular Weight216.22 g/mol
Exact Mass216.08
IUPAC Name2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile
SMILESCc1nnn(-c2cc(F)ccc2C#N)c1C
InChIInChI=1S/C11H9FN4/c1-7-8(2)16(15-14-7)11-5-10(12)4-3-9(11)6-13/h3-5H,1-2H3
InChIKeyJOQLJBSJAZRAMN-UHFFFAOYSA-N
XLogP1.89
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile?
The IUPAC name of 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile (CID 58877905) is 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile.
What is the SMILES notation for 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile?
The canonical SMILES for 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile is Cc1nnn(-c2cc(F)ccc2C#N)c1C.
What is the InChIKey of 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile?
The InChIKey is JOQLJBSJAZRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4/c1-7-8(2)16(15-14-7)11-5-10(12)4-3-9(11)6-13/h3-5H,1-2H3.
What are the key properties of 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile?
2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile has a molecular weight of 216.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyltriazol-1-yl)-4-fluorobenzonitrile is sourced from PubChem (CID 58877905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).