3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane

C55H55N21O6 — CID 159182071

IUPAC3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane
SMILESC.CC(c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.C[C@@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.C[C@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIInChI=1S/3C18H17N7O2.CH4/c3*1-11(12-3-4-15-16(7-12)27-6-5-26-15)25-18-17(22-23-25)19-9-14(21-18)13-8-20-24(2)10-13;/h3*3-4,7-11H,5-6H2,1-2H3;1H4/t2*11-;;/m10../s1
InChIKeyKNAHSTBBLYIBHH-VPLDNDRNSA-N
MW1106.19 g/mol
LogP6.64
Rot. Bonds9

About 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane

3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane (PubChem CID 159182071) has the molecular formula C55H55N21O6 and a molecular weight of 1106.19 g/mol. Its IUPAC name is 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane.

Molecular Properties

Compound Name3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane
PubChem CID159182071
Molecular FormulaC55H55N21O6
Molecular Weight1106.19 g/mol
Exact Mass1105.46
IUPAC Name3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane
SMILESC.CC(c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.C[C@@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.C[C@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIInChI=1S/3C18H17N7O2.CH4/c3*1-11(12-3-4-15-16(7-12)27-6-5-26-15)25-18-17(22-23-25)19-9-14(21-18)13-8-20-24(2)10-13;/h3*3-4,7-11H,5-6H2,1-2H3;1H4/t2*11-;;/m10../s1
InChIKeyKNAHSTBBLYIBHH-VPLDNDRNSA-N
XLogP6.64
TPSA278.31 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.19
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Analyze 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane with MolForge

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Related Compounds

3-(3,4-Dimethoxy-phenyl)-6-(3-pyridyl)imidazo [1,2-b]pyridazine
CID 90670245
CID 135217260
CID 135217260
3-[[3-Methoxy-4-[(6-methyl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[4,5-b]pyridine
CID 118009798
3-[[3-Methoxy-4-[(6-propan-2-yl-3-pyridinyl)methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118009828
3-[1-[3-Methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridine
CID 118009842
3-[1-[3-Methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]ethyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
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3-(2,3-Dihydro-1,4-benzodioxin-6-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 70677534
2-(2,3-Dihydro-1,4-benzodioxin-5-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127035682
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 127035946
6-(3,4-dimethoxyphenyl)-N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)imidazo[1,2-b]pyridazin-8-amine
CID 71526264
3-[1-[3-Methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]propyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 118113987
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413907

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane?
The IUPAC name of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane (CID 159182071) is 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane.
What is the SMILES notation for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane?
The canonical SMILES for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane is C.CC(c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.C[C@@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.C[C@H](c1ccc2c(c1)OCCO2)n1nnc2ncc(-c3cnn(C)c3)nc21.
What is the InChIKey of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane?
The InChIKey is KNAHSTBBLYIBHH-VPLDNDRNSA-N. The full InChI is InChI=1S/3C18H17N7O2.CH4/c3*1-11(12-3-4-15-16(7-12)27-6-5-26-15)25-18-17(22-23-25)19-9-14(21-18)13-8-20-24(2)10-13;/h3*3-4,7-11H,5-6H2,1-2H3;1H4/t2*11-;;/m10../s1.
What are the key properties of 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane?
3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane has a molecular weight of 1106.19 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;methane is sourced from PubChem (CID 159182071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).