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

C10H12F3N5 — CID 58370413

IUPAC1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC(C)(C)c1[nH]ncc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N5/c1-9(2,3)7-6(4-15-16-7)18-5-14-8(17-18)10(11,12)13/h4-5H,1-3H3,(H,15,16)
InChIKeyFHVFZPPXDSFRPE-UHFFFAOYSA-N
MW259.24 g/mol
LogP2.31
Rot. Bonds1

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

1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 58370413) has the molecular formula C10H12F3N5 and a molecular weight of 259.24 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID58370413
Molecular FormulaC10H12F3N5
Molecular Weight259.24 g/mol
Exact Mass259.10
IUPAC Name1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCC(C)(C)c1[nH]ncc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C10H12F3N5/c1-9(2,3)7-6(4-15-16-7)18-5-14-8(17-18)10(11,12)13/h4-5H,1-3H3,(H,15,16)
InChIKeyFHVFZPPXDSFRPE-UHFFFAOYSA-N
XLogP2.31
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole (CID 58370413) is 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole is CC(C)(C)c1[nH]ncc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is FHVFZPPXDSFRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-9(2,3)7-6(4-15-16-7)18-5-14-8(17-18)10(11,12)13/h4-5H,1-3H3,(H,15,16).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 259.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-4-yl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 58370413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).