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

C9H16ClN3 — CID 123786733

IUPAC3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
SMILESCCC(C)Cn1c(C)nnc1CCl
InChIInChI=1S/C9H16ClN3/c1-4-7(2)6-13-8(3)11-12-9(13)5-10/h7H,4-6H2,1-3H3
InChIKeyLDTDIVQGUHCTLA-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.37
Rot. Bonds4

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

3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole (PubChem CID 123786733) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
PubChem CID123786733
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
SMILESCCC(C)Cn1c(C)nnc1CCl
InChIInChI=1S/C9H16ClN3/c1-4-7(2)6-13-8(3)11-12-9(13)5-10/h7H,4-6H2,1-3H3
InChIKeyLDTDIVQGUHCTLA-UHFFFAOYSA-N
XLogP2.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.37
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-(2-methylbutyl)-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

5-(chloromethyl)-1,3-dimethyl-6-(2-methylbutyl)imidazo[4,5-d]pyrazole
CID 79288113
3-butan-2-yl-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 115398228
4-tert-butyl-3-(chloromethyl)-5-(2-methylbutyl)-1,2,4-triazole
CID 114877703
3-(chloromethyl)-5-(ethoxymethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398551
6-chloro-2-(2-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 115471463
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
3-(chloromethyl)-4-(2-methylpropyl)-5-(propoxymethyl)-1,2,4-triazole
CID 107944088
2-(2-chloroethyl)-7-methyl-3-(2-methylbutyl)imidazo[4,5-b]pyridine
CID 79293597
3-(chloromethyl)-4-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 115398650
3-(chloromethyl)-4-ethyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115398085
3-(3-bicyclo[3.1.0]hexanyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398672
3-(chloromethyl)-5-(3-methoxy-2-methylpropyl)-4-propyl-1,2,4-triazole
CID 115398249

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole (CID 123786733) is 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole is CCC(C)Cn1c(C)nnc1CCl.
What is the InChIKey of 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole?
The InChIKey is LDTDIVQGUHCTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-4-7(2)6-13-8(3)11-12-9(13)5-10/h7H,4-6H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole?
3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole has a molecular weight of 201.70 g/mol, XLogP of 2.37, 4 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-(2-methylbutyl)-1,2,4-triazole is sourced from PubChem (CID 123786733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).