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

C8H11ClF3N3 — CID 63384934

IUPAC3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-7(2,3)5-13-14-6(9)15(5)4-8(10,11)12/h4H2,1-3H3
InChIKeyNDNODVZGNSSCRT-UHFFFAOYSA-N
MW241.64 g/mol
LogP2.79
Rot. Bonds1

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

3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 63384934) has the molecular formula C8H11ClF3N3 and a molecular weight of 241.64 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID63384934
Molecular FormulaC8H11ClF3N3
Molecular Weight241.64 g/mol
Exact Mass241.06
IUPAC Name3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-7(2,3)5-13-14-6(9)15(5)4-8(10,11)12/h4H2,1-3H3
InChIKeyNDNODVZGNSSCRT-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 63384934) is 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1CC(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is NDNODVZGNSSCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3/c1-7(2,3)5-13-14-6(9)15(5)4-8(10,11)12/h4H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 241.64 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 63384934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).