3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

C11H12F3N5O — CID 167922613

IUPAC3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESFC(F)(F)c1ccn(Cc2nnc3n2CCOCC3)n1
InChIInChI=1S/C11H12F3N5O/c12-11(13,14)8-1-3-18(17-8)7-10-16-15-9-2-5-20-6-4-19(9)10/h1,3H,2,4-7H2
InChIKeyCYWANAZWHFVUHO-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.11
Rot. Bonds2

About 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine

3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (PubChem CID 167922613) has the molecular formula C11H12F3N5O and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
PubChem CID167922613
Molecular FormulaC11H12F3N5O
Molecular Weight287.25 g/mol
Exact Mass287.10
IUPAC Name3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
SMILESFC(F)(F)c1ccn(Cc2nnc3n2CCOCC3)n1
InChIInChI=1S/C11H12F3N5O/c12-11(13,14)8-1-3-18(17-8)7-10-16-15-9-2-5-20-6-4-19(9)10/h1,3H,2,4-7H2
InChIKeyCYWANAZWHFVUHO-UHFFFAOYSA-N
XLogP1.11
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The IUPAC name of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine (CID 167922613) is 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine.
What is the SMILES notation for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The canonical SMILES for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is FC(F)(F)c1ccn(Cc2nnc3n2CCOCC3)n1.
What is the InChIKey of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
The InChIKey is CYWANAZWHFVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O/c12-11(13,14)8-1-3-18(17-8)7-10-16-15-9-2-5-20-6-4-19(9)10/h1,3H,2,4-7H2.
What are the key properties of 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine?
3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine has a molecular weight of 287.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine is sourced from PubChem (CID 167922613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).