4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile

C15H19N5 — CID 107451562

IUPAC4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
SMILESCc1ccc(C#N)cc1-n1nncc1CNCC(C)C
InChIInChI=1S/C15H19N5/c1-11(2)8-17-9-14-10-18-19-20(14)15-6-13(7-16)5-4-12(15)3/h4-6,10-11,17H,8-9H2,1-3H3
InChIKeyJFBMPFRCZSPTCT-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.19
Rot. Bonds5

About 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile

4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile (PubChem CID 107451562) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
PubChem CID107451562
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC Name4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
SMILESCc1ccc(C#N)cc1-n1nncc1CNCC(C)C
InChIInChI=1S/C15H19N5/c1-11(2)8-17-9-14-10-18-19-20(14)15-6-13(7-16)5-4-12(15)3/h4-6,10-11,17H,8-9H2,1-3H3
InChIKeyJFBMPFRCZSPTCT-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451569
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451095
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451670
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
2-methyl-N-[(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687773
5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
CID 107450868
N-[[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447337

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile?
The IUPAC name of 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile (CID 107451562) is 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile is Cc1ccc(C#N)cc1-n1nncc1CNCC(C)C.
What is the InChIKey of 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile?
The InChIKey is JFBMPFRCZSPTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5/c1-11(2)8-17-9-14-10-18-19-20(14)15-6-13(7-16)5-4-12(15)3/h4-6,10-11,17H,8-9H2,1-3H3.
What are the key properties of 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile?
4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 107451562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).