1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole

C5H3Cl3F3N3 — CID 87805278

IUPAC1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole
SMILESCn1nnc(C(F)(F)F)c1C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl3F3N3/c1-14-3(4(6,7)8)2(12-13-14)5(9,10)11/h1H3
InChIKeyPZCUCOGRNXGHSC-UHFFFAOYSA-N
MW268.45 g/mol
LogP2.66
Rot. Bonds

About 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole

1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole (PubChem CID 87805278) has the molecular formula C5H3Cl3F3N3 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole
PubChem CID87805278
Molecular FormulaC5H3Cl3F3N3
Molecular Weight268.45 g/mol
Exact Mass266.93
IUPAC Name1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole
SMILESCn1nnc(C(F)(F)F)c1C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl3F3N3/c1-14-3(4(6,7)8)2(12-13-14)5(9,10)11/h1H3
InChIKeyPZCUCOGRNXGHSC-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 52.66
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-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole?
The IUPAC name of 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole (CID 87805278) is 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole is Cn1nnc(C(F)(F)F)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole?
The InChIKey is PZCUCOGRNXGHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl3F3N3/c1-14-3(4(6,7)8)2(12-13-14)5(9,10)11/h1H3.
What are the key properties of 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole?
1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole has a molecular weight of 268.45 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(trichloromethyl)-4-(trifluoromethyl)triazole is sourced from PubChem (CID 87805278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).