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

C7H7Cl3F3N3 — CID 87803967

IUPAC1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(C(Cl)(Cl)Cl)c1C(F)(F)F
InChIInChI=1S/C7H7Cl3F3N3/c1-3(2)16-5(7(11,12)13)4(14-15-16)6(8,9)10/h3H,1-2H3
InChIKeyLVLBIAXTXPNXKZ-UHFFFAOYSA-N
MW296.51 g/mol
LogP3.70
Rot. Bonds1

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

1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole (PubChem CID 87803967) has the molecular formula C7H7Cl3F3N3 and a molecular weight of 296.51 g/mol. Its IUPAC name is 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
PubChem CID87803967
Molecular FormulaC7H7Cl3F3N3
Molecular Weight296.51 g/mol
Exact Mass294.97
IUPAC Name1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
SMILESCC(C)n1nnc(C(Cl)(Cl)Cl)c1C(F)(F)F
InChIInChI=1S/C7H7Cl3F3N3/c1-3(2)16-5(7(11,12)13)4(14-15-16)6(8,9)10/h3H,1-2H3
InChIKeyLVLBIAXTXPNXKZ-UHFFFAOYSA-N
XLogP3.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.51
LogP ≤ 53.70
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 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
The IUPAC name of 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole (CID 87803967) is 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole is CC(C)n1nnc(C(Cl)(Cl)Cl)c1C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
The InChIKey is LVLBIAXTXPNXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3F3N3/c1-3(2)16-5(7(11,12)13)4(14-15-16)6(8,9)10/h3H,1-2H3.
What are the key properties of 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole?
1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole has a molecular weight of 296.51 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole is sourced from PubChem (CID 87803967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).