1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole

C11H14F3N5 — CID 115969584

IUPAC1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole
SMILESCC(C)Cn1ncnc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N5/c1-8(2)5-19-10(15-7-16-19)6-18-4-3-9(17-18)11(12,13)14/h3-4,7-8H,5-6H2,1-2H3
InChIKeySBBDMUJWWPMLFL-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.20
Rot. Bonds4

About 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole

1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole (PubChem CID 115969584) has the molecular formula C11H14F3N5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole
PubChem CID115969584
Molecular FormulaC11H14F3N5
Molecular Weight273.26 g/mol
Exact Mass273.12
IUPAC Name1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole
SMILESCC(C)Cn1ncnc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N5/c1-8(2)5-19-10(15-7-16-19)6-18-4-3-9(17-18)11(12,13)14/h3-4,7-8H,5-6H2,1-2H3
InChIKeySBBDMUJWWPMLFL-UHFFFAOYSA-N
XLogP2.20
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole (CID 115969584) is 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole is CC(C)Cn1ncnc1Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
The InChIKey is SBBDMUJWWPMLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5/c1-8(2)5-19-10(15-7-16-19)6-18-4-3-9(17-18)11(12,13)14/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole has a molecular weight of 273.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 115969584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).