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

C8H8F3N5 — CID 115673001

IUPAC1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole
SMILESCn1ncnc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N5/c1-15-7(12-5-13-15)4-16-3-2-6(14-16)8(9,10)11/h2-3,5H,4H2,1H3
InChIKeyWSBDSXNHUBYSHV-UHFFFAOYSA-N
MW231.18 g/mol
LogP1.08
Rot. Bonds2

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

1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole (PubChem CID 115673001) has the molecular formula C8H8F3N5 and a molecular weight of 231.18 g/mol. Its IUPAC name is 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole
PubChem CID115673001
Molecular FormulaC8H8F3N5
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole
SMILESCn1ncnc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H8F3N5/c1-15-7(12-5-13-15)4-16-3-2-6(14-16)8(9,10)11/h2-3,5H,4H2,1H3
InChIKeyWSBDSXNHUBYSHV-UHFFFAOYSA-N
XLogP1.08
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole (CID 115673001) is 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole is Cn1ncnc1Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
The InChIKey is WSBDSXNHUBYSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5/c1-15-7(12-5-13-15)4-16-3-2-6(14-16)8(9,10)11/h2-3,5H,4H2,1H3.
What are the key properties of 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole?
1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole has a molecular weight of 231.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 115673001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).