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

C5H5ClF3N3 — CID 63384884

IUPAC3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CC(F)(F)F
InChIInChI=1S/C5H5ClF3N3/c1-3-10-11-4(6)12(3)2-5(7,8)9/h2H2,1H3
InChIKeyLSOTVTAYRQLEQV-UHFFFAOYSA-N
MW199.56 g/mol
LogP1.80
Rot. Bonds1

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

3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 63384884) has the molecular formula C5H5ClF3N3 and a molecular weight of 199.56 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID63384884
Molecular FormulaC5H5ClF3N3
Molecular Weight199.56 g/mol
Exact Mass199.01
IUPAC Name3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CC(F)(F)F
InChIInChI=1S/C5H5ClF3N3/c1-3-10-11-4(6)12(3)2-5(7,8)9/h2H2,1H3
InChIKeyLSOTVTAYRQLEQV-UHFFFAOYSA-N
XLogP1.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.56
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 63384884) is 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nnc(Cl)n1CC(F)(F)F.
What is the InChIKey of 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is LSOTVTAYRQLEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF3N3/c1-3-10-11-4(6)12(3)2-5(7,8)9/h2H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 199.56 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 63384884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).