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

C10H16Cl3N3 — CID 69383302

IUPAC4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
SMILESCCCn1nnc(CC(C)C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3N3/c1-4-5-16-9(10(11,12)13)8(14-15-16)6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyVYYJNUHYUQSKTQ-UHFFFAOYSA-N
MW284.62 g/mol
LogP3.71
Rot. Bonds4

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

4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole (PubChem CID 69383302) has the molecular formula C10H16Cl3N3 and a molecular weight of 284.62 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
PubChem CID69383302
Molecular FormulaC10H16Cl3N3
Molecular Weight284.62 g/mol
Exact Mass283.04
IUPAC Name4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole
SMILESCCCn1nnc(CC(C)C)c1C(Cl)(Cl)Cl
InChIInChI=1S/C10H16Cl3N3/c1-4-5-16-9(10(11,12)13)8(14-15-16)6-7(2)3/h7H,4-6H2,1-3H3
InChIKeyVYYJNUHYUQSKTQ-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.62
LogP ≤ 53.71
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 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole?
The IUPAC name of 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole (CID 69383302) is 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole.
What is the SMILES notation for 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole?
The canonical SMILES for 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole is CCCn1nnc(CC(C)C)c1C(Cl)(Cl)Cl.
What is the InChIKey of 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole?
The InChIKey is VYYJNUHYUQSKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl3N3/c1-4-5-16-9(10(11,12)13)8(14-15-16)6-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole?
4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole has a molecular weight of 284.62 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1-propyl-5-(trichloromethyl)triazole is sourced from PubChem (CID 69383302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).