4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole

C15H20ClN3 — CID 113302026

IUPAC4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2C(C)(C)C)cc1C
InChIInChI=1S/C15H20ClN3/c1-10-6-7-12(8-11(10)2)14-18-17-13(9-16)19(14)15(3,4)5/h6-8H,9H2,1-5H3
InChIKeyNNJFHINJCMEMBY-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.06
Rot. Bonds2

About 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole

4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole (PubChem CID 113302026) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
PubChem CID113302026
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(-c2nnc(CCl)n2C(C)(C)C)cc1C
InChIInChI=1S/C15H20ClN3/c1-10-6-7-12(8-11(10)2)14-18-17-13(9-16)19(14)15(3,4)5/h6-8H,9H2,1-5H3
InChIKeyNNJFHINJCMEMBY-UHFFFAOYSA-N
XLogP4.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-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-(4-bromo-3-methylphenyl)-4-tert-butyl-5-(chloromethyl)-1,2,4-triazole
CID 113397076
4-tert-butyl-3-(chloromethyl)-5-(5-fluoro-2-methylphenyl)-1,2,4-triazole
CID 113302014
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576
4-tert-butyl-3-(chloromethyl)-5-(2,4-dichlorophenyl)-1,2,4-triazole
CID 115397876
4-tert-butyl-3-(chloromethyl)-5-(2,4-difluorophenyl)-1,2,4-triazole
CID 113301986
4-tert-butyl-3-(chloromethyl)-5-(2,3-dichlorophenyl)-1,2,4-triazole
CID 115397973
3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132
3-(chloromethyl)-4-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,2,4-triazole
CID 113301980
[4-tert-butyl-5-(3-chloro-5-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396521
[4-cyclopropyl-5-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593096

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole (CID 113302026) is 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole is Cc1ccc(-c2nnc(CCl)n2C(C)(C)C)cc1C.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole?
The InChIKey is NNJFHINJCMEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-10-6-7-12(8-11(10)2)14-18-17-13(9-16)19(14)15(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole?
4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(chloromethyl)-5-(3,4-dimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 113302026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).