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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Related Compounds

3-(4-pyridin-3-yltriazol-1-yl)benzonitrile
CID 46174400
1-(3-cyanophenyl)-1,2,4-triazole-3-carbonitrile
CID 102817654
3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 24776451
4-(3-pyridin-3-ylpyrazol-1-yl)benzonitrile
CID 174630636
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzonitrile
CID 63303535
3-(3-phenyl-1,2,4-triazol-1-yl)phenol
CID 146226315
3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
CID 44626496
3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 159320432
3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile
CID 53165148
1,3-dimethyl-2-pyridin-3-ylindole-5-carbonitrile
CID 123248615
2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carbonitrile
CID 82567404
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927

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).