3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole

C10H10ClN3 — CID 79021080

IUPAC3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
SMILESCc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C10H10ClN3/c1-8-12-13-10(7-11)14(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCZUKZXSHUSDGHG-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.31
Rot. Bonds2

About 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole

3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole (PubChem CID 79021080) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
PubChem CID79021080
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
SMILESCc1nnc(CCl)n1-c1ccccc1
InChIInChI=1S/C10H10ClN3/c1-8-12-13-10(7-11)14(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyCZUKZXSHUSDGHG-UHFFFAOYSA-N
XLogP2.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-5-methyl-4-phenyl-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)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
CID 83968053
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
CID 115397292
4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]aniline
CID 61360359
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
CID 79851160
3-(5-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397324
5-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 82848778

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole (CID 79021080) is 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole is Cc1nnc(CCl)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole?
The InChIKey is CZUKZXSHUSDGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-8-12-13-10(7-11)14(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole has a molecular weight of 207.66 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 79021080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).