5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole

C11H20ClN3 — CID 66060167

IUPAC5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(C)(C)CCl
InChIInChI=1S/C11H20ClN3/c1-9(2)6-15-10(13-8-14-15)5-11(3,4)7-12/h8-9H,5-7H2,1-4H3
InChIKeyYOPRJCZXQVBRGL-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.74
Rot. Bonds5

About 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole

5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 66060167) has the molecular formula C11H20ClN3 and a molecular weight of 229.75 g/mol. Its IUPAC name is 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID66060167
Molecular FormulaC11H20ClN3
Molecular Weight229.75 g/mol
Exact Mass229.13
IUPAC Name5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(C)(C)CCl
InChIInChI=1S/C11H20ClN3/c1-9(2)6-15-10(13-8-14-15)5-11(3,4)7-12/h8-9H,5-7H2,1-4H3
InChIKeyYOPRJCZXQVBRGL-UHFFFAOYSA-N
XLogP2.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-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-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
1-amino-2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66038636
2-methyl-1-(methylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66040076
1-(tert-butylamino)-2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66040131
2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-ol
CID 66023702
1-chloro-3-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-3-amine
CID 106167264
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylpropane-1,3-diol
CID 79444206
2-cyclopropyl-2-methyl-N-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 83150659
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
2-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-amine
CID 115970075
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-methylsulfonylbutan-2-ol
CID 115814294
5,5-dimethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-amine
CID 114211589

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole (CID 66060167) is 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1ncnc1CC(C)(C)CCl.
What is the InChIKey of 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is YOPRJCZXQVBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3/c1-9(2)6-15-10(13-8-14-15)5-11(3,4)7-12/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 229.75 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 66060167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).