1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone

C21H23N3O — CID 102162518

IUPAC1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone
SMILESCCCCc1nnn(-c2cccc(C)c2)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C21H23N3O/c1-4-5-12-20-21(18-10-7-9-17(14-18)16(3)25)24(23-22-20)19-11-6-8-15(2)13-19/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyJLRVYXNFAMBQBX-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.79
Rot. Bonds6

About 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone

1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone (PubChem CID 102162518) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone
PubChem CID102162518
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone
SMILESCCCCc1nnn(-c2cccc(C)c2)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C21H23N3O/c1-4-5-12-20-21(18-10-7-9-17(14-18)16(3)25)24(23-22-20)19-11-6-8-15(2)13-19/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyJLRVYXNFAMBQBX-UHFFFAOYSA-N
XLogP4.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone 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 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone (CID 102162518) is 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone is CCCCc1nnn(-c2cccc(C)c2)c1-c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone?
The InChIKey is JLRVYXNFAMBQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-5-12-20-21(18-10-7-9-17(14-18)16(3)25)24(23-22-20)19-11-6-8-15(2)13-19/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone?
1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone has a molecular weight of 333.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-butyl-3-(3-methylphenyl)triazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 102162518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).