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

C14H21N5O3S — CID 72924998

IUPAC[(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
SMILESCn1cnnc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H21N5O3S/c1-17-9-15-16-13(17)6-18-4-5-19(14(20)10-2-3-10)12-8-23(21,22)7-11(12)18/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyTXXHULLRCFOEDA-NWDGAFQWSA-N
MW339.42 g/mol
LogP-0.97
Rot. Bonds3

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

[(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone (PubChem CID 72924998) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
PubChem CID72924998
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name[(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone
SMILESCn1cnnc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H21N5O3S/c1-17-9-15-16-13(17)6-18-4-5-19(14(20)10-2-3-10)12-8-23(21,22)7-11(12)18/h9-12H,2-8H2,1H3/t11-,12+/m0/s1
InChIKeyTXXHULLRCFOEDA-NWDGAFQWSA-N
XLogP-0.97
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1H-1,2,4-triazol-1-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70719957

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The IUPAC name of [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone (CID 72924998) is [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone is Cn1cnnc1CN1CCN(C(=O)C2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
The InChIKey is TXXHULLRCFOEDA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-17-9-15-16-13(17)6-18-4-5-19(14(20)10-2-3-10)12-8-23(21,22)7-11(12)18/h9-12H,2-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone?
[(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone has a molecular weight of 339.42 g/mol, XLogP of -0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 72924998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).