4-(4-acetyltriazol-1-yl)benzonitrile

C11H8N4O — CID 135038947

IUPAC4-(4-acetyltriazol-1-yl)benzonitrile
SMILESCC(=O)c1cn(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C11H8N4O/c1-8(16)11-7-15(14-13-11)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3
InChIKeyYPPAOHCXNLBSFJ-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.34
Rot. Bonds2

About 4-(4-acetyltriazol-1-yl)benzonitrile

4-(4-acetyltriazol-1-yl)benzonitrile (PubChem CID 135038947) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-(4-acetyltriazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-acetyltriazol-1-yl)benzonitrile
PubChem CID135038947
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name4-(4-acetyltriazol-1-yl)benzonitrile
SMILESCC(=O)c1cn(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C11H8N4O/c1-8(16)11-7-15(14-13-11)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3
InChIKeyYPPAOHCXNLBSFJ-UHFFFAOYSA-N
XLogP1.34
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyltriazol-1-yl)benzonitrile?
The IUPAC name of 4-(4-acetyltriazol-1-yl)benzonitrile (CID 135038947) is 4-(4-acetyltriazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-acetyltriazol-1-yl)benzonitrile?
The canonical SMILES for 4-(4-acetyltriazol-1-yl)benzonitrile is CC(=O)c1cn(-c2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-(4-acetyltriazol-1-yl)benzonitrile?
The InChIKey is YPPAOHCXNLBSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c1-8(16)11-7-15(14-13-11)10-4-2-9(6-12)3-5-10/h2-5,7H,1H3.
What are the key properties of 4-(4-acetyltriazol-1-yl)benzonitrile?
4-(4-acetyltriazol-1-yl)benzonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyltriazol-1-yl)benzonitrile is sourced from PubChem (CID 135038947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).