(4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C16H27N5O2S — CID 72843076

IUPAC(4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2nc(C)nn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N5O2S/c1-12(2)5-6-20-7-8-21(9-16-17-13(3)18-19(16)4)15-11-24(22,23)10-14(15)20/h5,14-15H,6-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyAKHACAUSHPTDQE-CABCVRRESA-N
MW353.49 g/mol
LogP0.37
Rot. Bonds4

About (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 72843076) has the molecular formula C16H27N5O2S and a molecular weight of 353.49 g/mol. Its IUPAC name is (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID72843076
Molecular FormulaC16H27N5O2S
Molecular Weight353.49 g/mol
Exact Mass353.19
IUPAC Name(4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCC(C)=CCN1CCN(Cc2nc(C)nn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H27N5O2S/c1-12(2)5-6-20-7-8-21(9-16-17-13(3)18-19(16)4)15-11-24(22,23)10-14(15)20/h5,14-15H,6-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyAKHACAUSHPTDQE-CABCVRRESA-N
XLogP0.37
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide 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

(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-isobutyl-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72926678
(4aR*,7aS*)-1-isobutyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72853562
(4aR*,7aS*)-4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72878341
(4aS*,7aR*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-(3-methylbut-2-en-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72894543
(4aR,7aS)-1-(3-methylbut-2-enyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72907359
1-[(1,1-Dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 120478179
1-[(1,1-Dioxothiolan-3-yl)methyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 120478180
(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133109473
(4aR,7aS)-4-(2-methylpropyl)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133113158
(4aS,7aR)-1-(3-methylbut-2-enyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133121165

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 72843076) is (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is CC(C)=CCN1CCN(Cc2nc(C)nn2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is AKHACAUSHPTDQE-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N5O2S/c1-12(2)5-6-20-7-8-21(9-16-17-13(3)18-19(16)4)15-11-24(22,23)10-14(15)20/h5,14-15H,6-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 353.49 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbut-2-enyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 72843076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).