2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C16H17F3N4O3 — CID 91956916

IUPAC2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C1COC2C=CC=CC2O1
InChIInChI=1S/C16H17F3N4O3/c1-9-13-20-21-15(16(17,18)19)23(13)7-6-22(9)14(24)12-8-25-10-4-2-3-5-11(10)26-12/h2-5,9-12H,6-8H2,1H3
InChIKeyVROCNQCKJPMQEM-UHFFFAOYSA-N
MW370.33 g/mol
LogP1.48
Rot. Bonds1

About 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956916) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956916
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C1COC2C=CC=CC2O1
InChIInChI=1S/C16H17F3N4O3/c1-9-13-20-21-15(16(17,18)19)23(13)7-6-22(9)14(24)12-8-25-10-4-2-3-5-11(10)26-12/h2-5,9-12H,6-8H2,1H3
InChIKeyVROCNQCKJPMQEM-UHFFFAOYSA-N
XLogP1.48
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956916) is 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C1COC2C=CC=CC2O1.
What is the InChIKey of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is VROCNQCKJPMQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-9-13-20-21-15(16(17,18)19)23(13)7-6-22(9)14(24)12-8-25-10-4-2-3-5-11(10)26-12/h2-5,9-12H,6-8H2,1H3.
What are the key properties of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 370.33 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).