3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C9H9F3N6 — CID 167873769

IUPAC3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)C1CCc2nnc(-c3cn[nH]n3)n2C1
InChIInChI=1S/C9H9F3N6/c10-9(11,12)5-1-2-7-15-16-8(18(7)4-5)6-3-13-17-14-6/h3,5H,1-2,4H2,(H,13,14,17)
InChIKeyMSQVPSDQVRHULL-UHFFFAOYSA-N
MW258.21 g/mol
LogP1.19
Rot. Bonds1

About 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 167873769) has the molecular formula C9H9F3N6 and a molecular weight of 258.21 g/mol. Its IUPAC name is 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID167873769
Molecular FormulaC9H9F3N6
Molecular Weight258.21 g/mol
Exact Mass258.08
IUPAC Name3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)C1CCc2nnc(-c3cn[nH]n3)n2C1
InChIInChI=1S/C9H9F3N6/c10-9(11,12)5-1-2-7-15-16-8(18(7)4-5)6-3-13-17-14-6/h3,5H,1-2,4H2,(H,13,14,17)
InChIKeyMSQVPSDQVRHULL-UHFFFAOYSA-N
XLogP1.19
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 167873769) is 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)C1CCc2nnc(-c3cn[nH]n3)n2C1.
What is the InChIKey of 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is MSQVPSDQVRHULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6/c10-9(11,12)5-1-2-7-15-16-8(18(7)4-5)6-3-13-17-14-6/h3,5H,1-2,4H2,(H,13,14,17).
What are the key properties of 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 258.21 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 167873769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).