5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole

C9H14Cl3N3 — CID 69382654

IUPAC5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole
SMILESCCCn1nnc(C(Cl)(Cl)Cl)c1C(C)C
InChIInChI=1S/C9H14Cl3N3/c1-4-5-15-7(6(2)3)8(13-14-15)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyAZGBURCIBNODDQ-UHFFFAOYSA-N
MW270.59 g/mol
LogP3.64
Rot. Bonds3

About 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole

5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole (PubChem CID 69382654) has the molecular formula C9H14Cl3N3 and a molecular weight of 270.59 g/mol. Its IUPAC name is 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole.

Molecular Properties

Compound Name5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole
PubChem CID69382654
Molecular FormulaC9H14Cl3N3
Molecular Weight270.59 g/mol
Exact Mass269.03
IUPAC Name5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole
SMILESCCCn1nnc(C(Cl)(Cl)Cl)c1C(C)C
InChIInChI=1S/C9H14Cl3N3/c1-4-5-15-7(6(2)3)8(13-14-15)9(10,11)12/h6H,4-5H2,1-3H3
InChIKeyAZGBURCIBNODDQ-UHFFFAOYSA-N
XLogP3.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole?
The IUPAC name of 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole (CID 69382654) is 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole.
What is the SMILES notation for 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole?
The canonical SMILES for 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole is CCCn1nnc(C(Cl)(Cl)Cl)c1C(C)C.
What is the InChIKey of 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole?
The InChIKey is AZGBURCIBNODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl3N3/c1-4-5-15-7(6(2)3)8(13-14-15)9(10,11)12/h6H,4-5H2,1-3H3.
What are the key properties of 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole?
5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole has a molecular weight of 270.59 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole is sourced from PubChem (CID 69382654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).