(4aS,7aR)-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

C16H29N5O2S — CID 72926678

IUPAC(4aS,7aR)-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
SMILESCC(C)CN1CCN(Cc2nncn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H29N5O2S/c1-12(2)7-19-5-6-20(15-10-24(22,23)9-14(15)19)8-16-18-17-11-21(16)13(3)4/h11-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyJXRIQFGNCOJIOR-CABCVRRESA-N
MW355.51 g/mol
LogP0.80
Rot. Bonds5

About (4aS,7aR)-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

(4aS,7aR)-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 (PubChem CID 72926678) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is (4aS,7aR)-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.

Molecular Properties

Compound Name(4aS,7aR)-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
PubChem CID72926678
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name(4aS,7aR)-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
SMILESCC(C)CN1CCN(Cc2nncn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C16H29N5O2S/c1-12(2)7-19-5-6-20(15-10-24(22,23)9-14(15)19)8-16-18-17-11-21(16)13(3)4/h11-15H,5-10H2,1-4H3/t14-,15+/m1/s1
InChIKeyJXRIQFGNCOJIOR-CABCVRRESA-N
XLogP0.80
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-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 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
(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
N-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide
CID 72868031
1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
CID 55108278
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61004332
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 61004554
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 62119355
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 62694461
1,1-dioxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
CID 62694488
N-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
CID 62710394
7-propan-2-ylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63933267
7-propylsulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 63933476

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-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?
The IUPAC name of (4aS,7aR)-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 72926678) is (4aS,7aR)-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.
What is the SMILES notation for (4aS,7aR)-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?
The canonical SMILES for (4aS,7aR)-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 is CC(C)CN1CCN(Cc2nncn2C(C)C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-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?
The InChIKey is JXRIQFGNCOJIOR-CABCVRRESA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-12(2)7-19-5-6-20(15-10-24(22,23)9-14(15)19)8-16-18-17-11-21(16)13(3)4/h11-15H,5-10H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (4aS,7aR)-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?
(4aS,7aR)-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 has a molecular weight of 355.51 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-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 is sourced from PubChem (CID 72926678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).