1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

C15H25N5O3S — CID 72925412

IUPAC1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1nc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C15H25N5O3S/c1-10(2)15(21)20-6-5-19(7-14-16-11(3)17-18(14)4)12-8-24(22,23)9-13(12)20/h10,12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyFOOYUKMEGZQANV-QWHCGFSZSA-N
MW355.46 g/mol
LogP-0.41
Rot. Bonds3

About 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one

1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (PubChem CID 72925412) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
PubChem CID72925412
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one
SMILESCc1nc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C15H25N5O3S/c1-10(2)15(21)20-6-5-19(7-14-16-11(3)17-18(14)4)12-8-24(22,23)9-13(12)20/h10,12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyFOOYUKMEGZQANV-QWHCGFSZSA-N
XLogP-0.41
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72913758
[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164642594
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 72142724
(4aR*,7aS*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72904801
(4aR*,7aS*)-1-isobutyl-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72926678
(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9389778
(2S)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9389783
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9389790
(2S)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9389798
1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(3-methylbutylsulfonyl)ethanone
CID 53568187
2-(2-methylpropylsulfonyl)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53600760
2-cyclopentylsulfonyl-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53618986

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one (CID 72925412) is 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is Cc1nc(CN2CCN(C(=O)C(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1.
What is the InChIKey of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
The InChIKey is FOOYUKMEGZQANV-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-10(2)15(21)20-6-5-19(7-14-16-11(3)17-18(14)4)12-8-24(22,23)9-13(12)20/h10,12-13H,5-9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one?
1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one has a molecular weight of 355.46 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 72925412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).