3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile

C14H12N6 — CID 167860301

IUPAC3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile
SMILESN#CCCNc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C14H12N6/c15-7-4-8-16-13-9-12(11-5-2-1-3-6-11)19-14-17-10-18-20(13)14/h1-3,5-6,9-10,16H,4,8H2
InChIKeyYENUJYLRFDCJSC-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.12
Rot. Bonds4

About 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile

3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile (PubChem CID 167860301) has the molecular formula C14H12N6 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile
PubChem CID167860301
Molecular FormulaC14H12N6
Molecular Weight264.29 g/mol
Exact Mass264.11
IUPAC Name3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile
SMILESN#CCCNc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C14H12N6/c15-7-4-8-16-13-9-12(11-5-2-1-3-6-11)19-14-17-10-18-20(13)14/h1-3,5-6,9-10,16H,4,8H2
InChIKeyYENUJYLRFDCJSC-UHFFFAOYSA-N
XLogP2.12
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile?
The IUPAC name of 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile (CID 167860301) is 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile?
The canonical SMILES for 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile is N#CCCNc1cc(-c2ccccc2)nc2ncnn12.
What is the InChIKey of 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile?
The InChIKey is YENUJYLRFDCJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6/c15-7-4-8-16-13-9-12(11-5-2-1-3-6-11)19-14-17-10-18-20(13)14/h1-3,5-6,9-10,16H,4,8H2.
What are the key properties of 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile?
3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile has a molecular weight of 264.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile is sourced from PubChem (CID 167860301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).