3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole

C13H16ClN3 — CID 115398319

IUPAC3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cccc(C)c1
InChIInChI=1S/C13H16ClN3/c1-3-7-17-12(9-14)15-16-13(17)11-6-4-5-10(2)8-11/h4-6,8H,3,7,9H2,1-2H3
InChIKeyIUJBBCHUSWPVMO-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.40
Rot. Bonds4

About 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole

3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole (PubChem CID 115398319) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
PubChem CID115398319
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CCl)nnc1-c1cccc(C)c1
InChIInChI=1S/C13H16ClN3/c1-3-7-17-12(9-14)15-16-13(17)11-6-4-5-10(2)8-11/h4-6,8H,3,7,9H2,1-2H3
InChIKeyIUJBBCHUSWPVMO-UHFFFAOYSA-N
XLogP3.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole 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

3-(chloromethyl)-5-(3,5-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302094
3-(chloromethyl)-4-ethyl-5-(3-fluorophenyl)-1,2,4-triazole
CID 115398189
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895
3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
CID 112593670
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
CID 61376254
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 78778174

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole (CID 115398319) is 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole is CCCn1c(CCl)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole?
The InChIKey is IUJBBCHUSWPVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-3-7-17-12(9-14)15-16-13(17)11-6-4-5-10(2)8-11/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole?
3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole has a molecular weight of 249.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3-methylphenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115398319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).