3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one

C14H18N4O — CID 84597604

IUPAC3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one
SMILESCN(CCC(=O)c1ccccc1)Cc1ncnn1C
InChIInChI=1S/C14H18N4O/c1-17(10-14-15-11-16-18(14)2)9-8-13(19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyJDMJFFGODYJNFC-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.52
Rot. Bonds6

About 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one

3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one (PubChem CID 84597604) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one
PubChem CID84597604
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one
SMILESCN(CCC(=O)c1ccccc1)Cc1ncnn1C
InChIInChI=1S/C14H18N4O/c1-17(10-14-15-11-16-18(14)2)9-8-13(19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyJDMJFFGODYJNFC-UHFFFAOYSA-N
XLogP1.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one 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-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one?
The IUPAC name of 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one (CID 84597604) is 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one?
The canonical SMILES for 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one is CN(CCC(=O)c1ccccc1)Cc1ncnn1C.
What is the InChIKey of 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one?
The InChIKey is JDMJFFGODYJNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17(10-14-15-11-16-18(14)2)9-8-13(19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one?
3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one has a molecular weight of 258.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpropan-1-one is sourced from PubChem (CID 84597604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).