2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile

C13H15N5 — CID 113412677

IUPAC2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile
SMILESN#CC(CNCCn1ccnn1)c1ccccc1
InChIInChI=1S/C13H15N5/c14-10-13(12-4-2-1-3-5-12)11-15-6-8-18-9-7-16-17-18/h1-5,7,9,13,15H,6,8,11H2
InChIKeyWNXIKNPMFDLAPL-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.18
Rot. Bonds6

About 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile

2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile (PubChem CID 113412677) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile
PubChem CID113412677
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile
SMILESN#CC(CNCCn1ccnn1)c1ccccc1
InChIInChI=1S/C13H15N5/c14-10-13(12-4-2-1-3-5-12)11-15-6-8-18-9-7-16-17-18/h1-5,7,9,13,15H,6,8,11H2
InChIKeyWNXIKNPMFDLAPL-UHFFFAOYSA-N
XLogP1.18
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-N-[3-(triazol-1-yl)propyl]propan-1-amine
CID 99615717
3-methyl-2-phenyl-N-[3-(triazol-1-yl)propyl]butan-1-amine
CID 107876383
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3-[2-(4-fluorophenyl)ethylamino]-2-phenylpropanenitrile
CID 64535575
3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
CID 64535404
2-bromo-6-[2-(triazol-1-yl)ethylamino]benzonitrile
CID 114881350
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
CID 64537210
3-hydroxy-4-[2-(triazol-1-yl)ethylamino]butanoic acid
CID 103263516
1-(2-bromophenyl)-N-[2-(triazol-1-yl)ethyl]ethanamine
CID 113374917
1-(3-phenylpropyl)triazole
CID 12811434
N-(2-hydroxy-2-phenylethyl)-3-(triazol-1-yl)propanamide
CID 43501203
2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428236

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile?
The IUPAC name of 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile (CID 113412677) is 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile.
What is the SMILES notation for 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile?
The canonical SMILES for 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile is N#CC(CNCCn1ccnn1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile?
The InChIKey is WNXIKNPMFDLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c14-10-13(12-4-2-1-3-5-12)11-15-6-8-18-9-7-16-17-18/h1-5,7,9,13,15H,6,8,11H2.
What are the key properties of 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile?
2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile has a molecular weight of 241.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[2-(triazol-1-yl)ethylamino]propanenitrile is sourced from PubChem (CID 113412677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).