4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile

C15H19N5 — CID 43671116

IUPAC4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile
SMILESCCCNC(C)c1nnn(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H19N5/c1-4-9-17-11(2)15-12(3)20(19-18-15)14-7-5-13(10-16)6-8-14/h5-8,11,17H,4,9H2,1-3H3
InChIKeyDATQUFQNZRNMHR-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.51
Rot. Bonds5

About 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile

4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile (PubChem CID 43671116) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile
PubChem CID43671116
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC Name4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile
SMILESCCCNC(C)c1nnn(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H19N5/c1-4-9-17-11(2)15-12(3)20(19-18-15)14-7-5-13(10-16)6-8-14/h5-8,11,17H,4,9H2,1-3H3
InChIKeyDATQUFQNZRNMHR-UHFFFAOYSA-N
XLogP2.51
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-[1-(4-ethylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671214
N-ethyl-1-[5-methyl-1-(4-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671245
N-[1-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671182
N-[1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671120
N-[1-[1-(2-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671334
N-[1-[1-(1,3-dimethylpyrazol-4-yl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 102806980
3-(4-methyl-1,4-diazepan-1-yl)-N-[1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]ethyl]propan-1-amine
CID 167987080
(1S)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 97230394
4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 110010060
1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107577513
1-(4-ethylphenyl)-5-methyltriazole-4-carbonitrile
CID 82198355
1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107792886

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile (CID 43671116) is 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile is CCCNC(C)c1nnn(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile?
The InChIKey is DATQUFQNZRNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5/c1-4-9-17-11(2)15-12(3)20(19-18-15)14-7-5-13(10-16)6-8-14/h5-8,11,17H,4,9H2,1-3H3.
What are the key properties of 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile?
4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[1-(propylamino)ethyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 43671116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).