2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole

C12H22Cl3N3 — CID 69381713

IUPAC2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)Cl
InChIInChI=1S/C12H22Cl3N3/c1-5-6-7-18-10(12(13,14)15)17(9-16-18)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyJTMYZCCMGBRQFV-UHFFFAOYSA-N
MW314.69 g/mol
LogP4.09
Rot. Bonds4

About 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole

2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69381713) has the molecular formula C12H22Cl3N3 and a molecular weight of 314.69 g/mol. Its IUPAC name is 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69381713
Molecular FormulaC12H22Cl3N3
Molecular Weight314.69 g/mol
Exact Mass313.09
IUPAC Name2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)Cl
InChIInChI=1S/C12H22Cl3N3/c1-5-6-7-18-10(12(13,14)15)17(9-16-18)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyJTMYZCCMGBRQFV-UHFFFAOYSA-N
XLogP4.09
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804065
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789
2-butyl-3-methyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381393
3-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 69381528
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611
4-(2,2-dimethylpropyl)-2,3-dipropyl-3H-1,2,4-triazole
CID 69381615
4-butyl-2-methyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381621
2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69381691
4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69381762
2-butyl-3-methyl-4-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381777
4-tert-butyl-2-hexyl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69381790

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole (CID 69381713) is 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole is CCCCN1N=CN(CC(C)(C)C)C1C(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is JTMYZCCMGBRQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl3N3/c1-5-6-7-18-10(12(13,14)15)17(9-16-18)8-11(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole?
2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 314.69 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(2,2-dimethylpropyl)-3-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).