1-methyl-4-(trifluoromethyl)triazole

C4H4F3N3 — CID 14489354

IUPAC1-methyl-4-(trifluoromethyl)triazole
SMILESCn1cc(C(F)(F)F)nn1
InChIInChI=1S/C4H4F3N3/c1-10-2-3(8-9-10)4(5,6)7/h2H,1H3
InChIKeyOJDHLBJSZSGEER-UHFFFAOYSA-N
MW151.09 g/mol
LogP0.83
Rot. Bonds

About 1-methyl-4-(trifluoromethyl)triazole

1-methyl-4-(trifluoromethyl)triazole (PubChem CID 14489354) has the molecular formula C4H4F3N3 and a molecular weight of 151.09 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethyl)triazole
PubChem CID14489354
Molecular FormulaC4H4F3N3
Molecular Weight151.09 g/mol
Exact Mass151.04
IUPAC Name1-methyl-4-(trifluoromethyl)triazole
SMILESCn1cc(C(F)(F)F)nn1
InChIInChI=1S/C4H4F3N3/c1-10-2-3(8-9-10)4(5,6)7/h2H,1H3
InChIKeyOJDHLBJSZSGEER-UHFFFAOYSA-N
XLogP0.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.09
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)triazole?
The IUPAC name of 1-methyl-4-(trifluoromethyl)triazole (CID 14489354) is 1-methyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-methyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-methyl-4-(trifluoromethyl)triazole is Cn1cc(C(F)(F)F)nn1.
What is the InChIKey of 1-methyl-4-(trifluoromethyl)triazole?
The InChIKey is OJDHLBJSZSGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3/c1-10-2-3(8-9-10)4(5,6)7/h2H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethyl)triazole?
1-methyl-4-(trifluoromethyl)triazole has a molecular weight of 151.09 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 14489354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).