4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole

C9H16Cl3N3 — CID 69381691

IUPAC4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)C)C1C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3N3/c1-4-5-15-8(9(10,11)12)14(6-13-15)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyUMYHEEFGPXPNFZ-UHFFFAOYSA-N
MW272.61 g/mol
LogP3.06
Rot. Bonds3

About 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole

4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69381691) has the molecular formula C9H16Cl3N3 and a molecular weight of 272.61 g/mol. Its IUPAC name is 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69381691
Molecular FormulaC9H16Cl3N3
Molecular Weight272.61 g/mol
Exact Mass271.04
IUPAC Name4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(C)C)C1C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3N3/c1-4-5-15-8(9(10,11)12)14(6-13-15)7(2)3/h6-8H,4-5H2,1-3H3
InChIKeyUMYHEEFGPXPNFZ-UHFFFAOYSA-N
XLogP3.06
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.61
LogP ≤ 53.06
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-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole (CID 69381691) is 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole is CCCN1N=CN(C(C)C)C1C(Cl)(Cl)Cl.
What is the InChIKey of 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is UMYHEEFGPXPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl3N3/c1-4-5-15-8(9(10,11)12)14(6-13-15)7(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole?
4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 272.61 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-propyl-3-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).