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

C16H25N5O3S — CID 72844597

IUPAC[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
SMILESCC(C)n1cnnc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H25N5O3S/c1-11(2)21-10-17-18-15(21)7-19-5-6-20(16(22)12-3-4-12)14-9-25(23,24)8-13(14)19/h10-14H,3-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyKKEXFZFGPAGUAL-UONOGXRCSA-N
MW367.48 g/mol
LogP0.08
Rot. Bonds4

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

[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone (PubChem CID 72844597) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
PubChem CID72844597
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
SMILESCC(C)n1cnnc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H25N5O3S/c1-11(2)21-10-17-18-15(21)7-19-5-6-20(16(22)12-3-4-12)14-9-25(23,24)8-13(14)19/h10-14H,3-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyKKEXFZFGPAGUAL-UONOGXRCSA-N
XLogP0.08
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72858532
[(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
(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
2-(1,1-Dioxothiolan-3-yl)-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 45887261
2-[(1,1-Dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
CID 50979221
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943550
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
2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
CID 64575802
(4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718389

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The IUPAC name of [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone (CID 72844597) is [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone is CC(C)n1cnnc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The InChIKey is KKEXFZFGPAGUAL-UONOGXRCSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-11(2)21-10-17-18-15(21)7-19-5-6-20(16(22)12-3-4-12)14-9-25(23,24)8-13(14)19/h10-14H,3-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
[(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone has a molecular weight of 367.48 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 72844597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).