3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C5H6F3N3 — CID 126670972

IUPAC3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1ncn(CC(F)(F)F)n1
InChIInChI=1S/C5H6F3N3/c1-4-9-3-11(10-4)2-5(6,7)8/h3H,2H2,1H3
InChIKeyYNFNLHFMQFDQAR-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.15
Rot. Bonds1

About 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 126670972) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID126670972
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1ncn(CC(F)(F)F)n1
InChIInChI=1S/C5H6F3N3/c1-4-9-3-11(10-4)2-5(6,7)8/h3H,2H2,1H3
InChIKeyYNFNLHFMQFDQAR-UHFFFAOYSA-N
XLogP1.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 126670972) is 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1ncn(CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is YNFNLHFMQFDQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-4-9-3-11(10-4)2-5(6,7)8/h3H,2H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 126670972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).