3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole

C7H10F3N3 — CID 21352033

IUPAC3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3/c1-6(2,3)4-11-5(13-12-4)7(8,9)10/h1-3H3,(H,11,12,13)
InChIKeyYPMKAUKNGIXEBJ-UHFFFAOYSA-N
MW193.17 g/mol
LogP2.12
Rot. Bonds

About 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole

3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 21352033) has the molecular formula C7H10F3N3 and a molecular weight of 193.17 g/mol. Its IUPAC name is 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID21352033
Molecular FormulaC7H10F3N3
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Name3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCC(C)(C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C7H10F3N3/c1-6(2,3)4-11-5(13-12-4)7(8,9)10/h1-3H3,(H,11,12,13)
InChIKeyYPMKAUKNGIXEBJ-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 21352033) is 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole is CC(C)(C)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is YPMKAUKNGIXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3/c1-6(2,3)4-11-5(13-12-4)7(8,9)10/h1-3H3,(H,11,12,13).
What are the key properties of 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 193.17 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 21352033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).