4-(4-thiophen-3-yltriazol-1-yl)benzonitrile

C13H8N4S — CID 135038925

IUPAC4-(4-thiophen-3-yltriazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cc(-c3ccsc3)nn2)cc1
InChIInChI=1S/C13H8N4S/c14-7-10-1-3-12(4-2-10)17-8-13(15-16-17)11-5-6-18-9-11/h1-6,8-9H
InChIKeyTVBWCCQOAXQLRI-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.87
Rot. Bonds2

About 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile

4-(4-thiophen-3-yltriazol-1-yl)benzonitrile (PubChem CID 135038925) has the molecular formula C13H8N4S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-thiophen-3-yltriazol-1-yl)benzonitrile
PubChem CID135038925
Molecular FormulaC13H8N4S
Molecular Weight252.30 g/mol
Exact Mass252.05
IUPAC Name4-(4-thiophen-3-yltriazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cc(-c3ccsc3)nn2)cc1
InChIInChI=1S/C13H8N4S/c14-7-10-1-3-12(4-2-10)17-8-13(15-16-17)11-5-6-18-9-11/h1-6,8-9H
InChIKeyTVBWCCQOAXQLRI-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile?
The IUPAC name of 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile (CID 135038925) is 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile?
The canonical SMILES for 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile is N#Cc1ccc(-n2cc(-c3ccsc3)nn2)cc1.
What is the InChIKey of 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile?
The InChIKey is TVBWCCQOAXQLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S/c14-7-10-1-3-12(4-2-10)17-8-13(15-16-17)11-5-6-18-9-11/h1-6,8-9H.
What are the key properties of 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile?
4-(4-thiophen-3-yltriazol-1-yl)benzonitrile has a molecular weight of 252.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-3-yltriazol-1-yl)benzonitrile is sourced from PubChem (CID 135038925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).