3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole

C14H15ClF3N3 — CID 63385440

IUPAC3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3/c1-13(2,3)11-19-20-12(15)21(11)8-9-6-4-5-7-10(9)14(16,17)18/h4-7H,8H2,1-3H3
InChIKeyOAAKNKBNRPDTAW-UHFFFAOYSA-N
MW317.74 g/mol
LogP4.30
Rot. Bonds2

About 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole

3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole (PubChem CID 63385440) has the molecular formula C14H15ClF3N3 and a molecular weight of 317.74 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
PubChem CID63385440
Molecular FormulaC14H15ClF3N3
Molecular Weight317.74 g/mol
Exact Mass317.09
IUPAC Name3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3/c1-13(2,3)11-19-20-12(15)21(11)8-9-6-4-5-7-10(9)14(16,17)18/h4-7H,8H2,1-3H3
InChIKeyOAAKNKBNRPDTAW-UHFFFAOYSA-N
XLogP4.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 54.30
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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole (CID 63385440) is 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
The InChIKey is OAAKNKBNRPDTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3/c1-13(2,3)11-19-20-12(15)21(11)8-9-6-4-5-7-10(9)14(16,17)18/h4-7H,8H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole has a molecular weight of 317.74 g/mol, XLogP of 4.30, 2 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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 63385440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).