2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

C12H16N6O3 — CID 136521506

IUPAC2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c2c1N(C(=O)Cn1ncn(C)c1=O)CCO2
InChIInChI=1S/C12H16N6O3/c1-8-10-11(16(3)14-8)21-5-4-17(10)9(19)6-18-12(20)15(2)7-13-18/h7H,4-6H2,1-3H3
InChIKeyVHQRTBSKFYXDAU-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.95
Rot. Bonds2

About 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 136521506) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID136521506
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c2c1N(C(=O)Cn1ncn(C)c1=O)CCO2
InChIInChI=1S/C12H16N6O3/c1-8-10-11(16(3)14-8)21-5-4-17(10)9(19)6-18-12(20)15(2)7-13-18/h7H,4-6H2,1-3H3
InChIKeyVHQRTBSKFYXDAU-UHFFFAOYSA-N
XLogP-0.95
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one (CID 136521506) is 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is Cc1nn(C)c2c1N(C(=O)Cn1ncn(C)c1=O)CCO2.
What is the InChIKey of 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is VHQRTBSKFYXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-8-10-11(16(3)14-8)21-5-4-17(10)9(19)6-18-12(20)15(2)7-13-18/h7H,4-6H2,1-3H3.
What are the key properties of 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 292.30 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 136521506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).