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

C5H6F3N3 — CID 43166770

IUPAC5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESCc1nc(CC(F)(F)F)n[nH]1
InChIInChI=1S/C5H6F3N3/c1-3-9-4(11-10-3)2-5(6,7)8/h2H2,1H3,(H,9,10,11)
InChIKeyZWNLCSWWHUOCIP-UHFFFAOYSA-N
MW165.12 g/mol
LogP1.22
Rot. Bonds1

About 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole (PubChem CID 43166770) has the molecular formula C5H6F3N3 and a molecular weight of 165.12 g/mol. Its IUPAC name is 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
PubChem CID43166770
Molecular FormulaC5H6F3N3
Molecular Weight165.12 g/mol
Exact Mass165.05
IUPAC Name5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESCc1nc(CC(F)(F)F)n[nH]1
InChIInChI=1S/C5H6F3N3/c1-3-9-4(11-10-3)2-5(6,7)8/h2H2,1H3,(H,9,10,11)
InChIKeyZWNLCSWWHUOCIP-UHFFFAOYSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole (CID 43166770) is 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole is Cc1nc(CC(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The InChIKey is ZWNLCSWWHUOCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3/c1-3-9-4(11-10-3)2-5(6,7)8/h2H2,1H3,(H,9,10,11).
What are the key properties of 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole has a molecular weight of 165.12 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 43166770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).