3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C8H12F3N3 — CID 70989996

IUPAC3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCC(C)(C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3/c1-4-7(2,3)5-12-6(14-13-5)8(9,10)11/h4H2,1-3H3,(H,12,13,14)
InChIKeyAHDDFCIGAZHJQO-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.51
Rot. Bonds2

About 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 70989996) has the molecular formula C8H12F3N3 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID70989996
Molecular FormulaC8H12F3N3
Molecular Weight207.20 g/mol
Exact Mass207.10
IUPAC Name3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESCCC(C)(C)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C8H12F3N3/c1-4-7(2,3)5-12-6(14-13-5)8(9,10)11/h4H2,1-3H3,(H,12,13,14)
InChIKeyAHDDFCIGAZHJQO-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 70989996) is 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is CCC(C)(C)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is AHDDFCIGAZHJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3/c1-4-7(2,3)5-12-6(14-13-5)8(9,10)11/h4H2,1-3H3,(H,12,13,14).
What are the key properties of 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 207.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutan-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 70989996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).