3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile

C14H9N5 — CID 73212875

IUPAC3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2cnc(-c3cccnc3)n2)c1
InChIInChI=1S/C14H9N5/c15-8-11-3-1-5-13(7-11)19-10-17-14(18-19)12-4-2-6-16-9-12/h1-7,9-10H
InChIKeyMRNKPGUPJDWZTG-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.20
Rot. Bonds2

About 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile

3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 73212875) has the molecular formula C14H9N5 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile
PubChem CID73212875
Molecular FormulaC14H9N5
Molecular Weight247.26 g/mol
Exact Mass247.09
IUPAC Name3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile
SMILESN#Cc1cccc(-n2cnc(-c3cccnc3)n2)c1
InChIInChI=1S/C14H9N5/c15-8-11-3-1-5-13(7-11)19-10-17-14(18-19)12-4-2-6-16-9-12/h1-7,9-10H
InChIKeyMRNKPGUPJDWZTG-UHFFFAOYSA-N
XLogP2.20
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile (CID 73212875) is 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile is N#Cc1cccc(-n2cnc(-c3cccnc3)n2)c1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is MRNKPGUPJDWZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5/c15-8-11-3-1-5-13(7-11)19-10-17-14(18-19)12-4-2-6-16-9-12/h1-7,9-10H.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile?
3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 247.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 73212875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).