3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile

C13H9N5S — CID 170148103

IUPAC3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3n[nH]nc3N)s2)c1
InChIInChI=1S/C13H9N5S/c14-7-8-2-1-3-9(6-8)10-4-5-11(19-10)12-13(15)17-18-16-12/h1-6H,(H3,15,16,17,18)
InChIKeyXJTKQOLKDJKADT-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.65
Rot. Bonds2

About 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile

3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile (PubChem CID 170148103) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile
PubChem CID170148103
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3n[nH]nc3N)s2)c1
InChIInChI=1S/C13H9N5S/c14-7-8-2-1-3-9(6-8)10-4-5-11(19-10)12-13(15)17-18-16-12/h1-6H,(H3,15,16,17,18)
InChIKeyXJTKQOLKDJKADT-UHFFFAOYSA-N
XLogP2.65
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile (CID 170148103) is 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile is N#Cc1cccc(-c2ccc(-c3n[nH]nc3N)s2)c1.
What is the InChIKey of 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile?
The InChIKey is XJTKQOLKDJKADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c14-7-8-2-1-3-9(6-8)10-4-5-11(19-10)12-13(15)17-18-16-12/h1-6H,(H3,15,16,17,18).
What are the key properties of 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile?
3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-amino-2H-triazol-4-yl)thiophen-2-yl]benzonitrile is sourced from PubChem (CID 170148103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).