1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole

C11H18Cl3N3 — CID 69384490

IUPAC1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
SMILESCCCCn1nnc(C(Cl)(Cl)Cl)c1CC(C)C
InChIInChI=1S/C11H18Cl3N3/c1-4-5-6-17-9(7-8(2)3)10(15-16-17)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyKEKHBEXNOIAIER-UHFFFAOYSA-N
MW298.65 g/mol
LogP4.10
Rot. Bonds5

About 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole

1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole (PubChem CID 69384490) has the molecular formula C11H18Cl3N3 and a molecular weight of 298.65 g/mol. Its IUPAC name is 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole.

Molecular Properties

Compound Name1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
PubChem CID69384490
Molecular FormulaC11H18Cl3N3
Molecular Weight298.65 g/mol
Exact Mass297.06
IUPAC Name1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
SMILESCCCCn1nnc(C(Cl)(Cl)Cl)c1CC(C)C
InChIInChI=1S/C11H18Cl3N3/c1-4-5-6-17-9(7-8(2)3)10(15-16-17)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyKEKHBEXNOIAIER-UHFFFAOYSA-N
XLogP4.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.65
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)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

1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
CID 69383444
1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 69386230
1-butyl-5-(2-methylpropyl)-4-propyltriazole
CID 69382483
4-methyl-5-(2-methylpropyl)-1-propyltriazole
CID 69387017
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole
CID 69382654
4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
CID 69383302
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
1-butyl-4-propan-2-yl-5-propyltriazole
CID 69385473
1-butyl-4-(1,1-difluoropropyl)-5-pentyltriazole
CID 155313395
[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
CID 82205459
5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
CID 87804301

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
The IUPAC name of 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole (CID 69384490) is 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole.
What is the SMILES notation for 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
The canonical SMILES for 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole is CCCCn1nnc(C(Cl)(Cl)Cl)c1CC(C)C.
What is the InChIKey of 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
The InChIKey is KEKHBEXNOIAIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl3N3/c1-4-5-6-17-9(7-8(2)3)10(15-16-17)11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole has a molecular weight of 298.65 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole is sourced from PubChem (CID 69384490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).