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

C13H22Cl3N3 — CID 69383444

IUPAC1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
SMILESCCCCCCn1nnc(C(Cl)(Cl)Cl)c1CC(C)C
InChIInChI=1S/C13H22Cl3N3/c1-4-5-6-7-8-19-11(9-10(2)3)12(17-18-19)13(14,15)16/h10H,4-9H2,1-3H3
InChIKeyPMJGXFZAJMAIQV-UHFFFAOYSA-N
MW326.70 g/mol
LogP4.88
Rot. Bonds7

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

1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole (PubChem CID 69383444) has the molecular formula C13H22Cl3N3 and a molecular weight of 326.70 g/mol. Its IUPAC name is 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole.

Molecular Properties

Compound Name1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
PubChem CID69383444
Molecular FormulaC13H22Cl3N3
Molecular Weight326.70 g/mol
Exact Mass325.09
IUPAC Name1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole
SMILESCCCCCCn1nnc(C(Cl)(Cl)Cl)c1CC(C)C
InChIInChI=1S/C13H22Cl3N3/c1-4-5-6-7-8-19-11(9-10(2)3)12(17-18-19)13(14,15)16/h10H,4-9H2,1-3H3
InChIKeyPMJGXFZAJMAIQV-UHFFFAOYSA-N
XLogP4.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
The IUPAC name of 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole (CID 69383444) is 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole.
What is the SMILES notation for 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
The canonical SMILES for 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole is CCCCCCn1nnc(C(Cl)(Cl)Cl)c1CC(C)C.
What is the InChIKey of 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
The InChIKey is PMJGXFZAJMAIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl3N3/c1-4-5-6-7-8-19-11(9-10(2)3)12(17-18-19)13(14,15)16/h10H,4-9H2,1-3H3.
What are the key properties of 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole?
1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole has a molecular weight of 326.70 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-(2-methylpropyl)-4-(trichloromethyl)triazole is sourced from PubChem (CID 69383444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).