3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one

C18H17N3O — CID 46890278

IUPAC3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESCc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17N3O/c1-14-6-5-9-16(12-14)21-17(13-19-20-21)10-11-18(22)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3
InChIKeyJRDWEGCKDYWZNS-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.39
Rot. Bonds5

About 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one

3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one (PubChem CID 46890278) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one
PubChem CID46890278
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one
SMILESCc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1
InChIInChI=1S/C18H17N3O/c1-14-6-5-9-16(12-14)21-17(13-19-20-21)10-11-18(22)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3
InChIKeyJRDWEGCKDYWZNS-UHFFFAOYSA-N
XLogP3.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3-methylphenyl)triazol-4-yl]-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-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one (CID 46890278) is 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one is Cc1cccc(-n2nncc2CCC(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one?
The InChIKey is JRDWEGCKDYWZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-14-6-5-9-16(12-14)21-17(13-19-20-21)10-11-18(22)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one?
3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one has a molecular weight of 291.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)triazol-4-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).