3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile

C15H18N6 — CID 9014516

IUPAC3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=N\n2cnnc2)c(C)c1
InChIInChI=1S/C15H18N6/c1-3-20(8-4-7-16)15-6-5-14(13(2)9-15)10-19-21-11-17-18-12-21/h5-6,9-12H,3-4,8H2,1-2H3/b19-10-
InChIKeyXTJUQYPVGWODLZ-GRSHGNNSSA-N
MW282.35 g/mol
LogP2.21
Rot. Bonds6

About 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile

3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile (PubChem CID 9014516) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
PubChem CID9014516
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=N\n2cnnc2)c(C)c1
InChIInChI=1S/C15H18N6/c1-3-20(8-4-7-16)15-6-5-14(13(2)9-15)10-19-21-11-17-18-12-21/h5-6,9-12H,3-4,8H2,1-2H3/b19-10-
InChIKeyXTJUQYPVGWODLZ-GRSHGNNSSA-N
XLogP2.21
TPSA70.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
CID 9256822
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate
CID 9074926
N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026333
3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile
CID 9312747
2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
CID 6236414
3-[(4-chlorophenyl)methoxy]-N,N-diethyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]aniline
CID 5497840
2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9257449
3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335
3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
CID 165341189
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propanenitrile
CID 70223318

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile?
The IUPAC name of 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile (CID 9014516) is 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile is CCN(CCC#N)c1ccc(/C=N\n2cnnc2)c(C)c1.
What is the InChIKey of 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile?
The InChIKey is XTJUQYPVGWODLZ-GRSHGNNSSA-N. The full InChI is InChI=1S/C15H18N6/c1-3-20(8-4-7-16)15-6-5-14(13(2)9-15)10-19-21-11-17-18-12-21/h5-6,9-12H,3-4,8H2,1-2H3/b19-10-.
What are the key properties of 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile?
3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile has a molecular weight of 282.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile is sourced from PubChem (CID 9014516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).