(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

C17H29N5O2S — CID 133121165

IUPAC(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
SMILESCC(C)=CCN1CCN(Cc2nncn2C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H29N5O2S/c1-13(2)5-6-20-7-8-21(16-11-25(23,24)10-15(16)20)9-17-19-18-12-22(17)14(3)4/h5,12,14-16H,6-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyRIMJLQQHAHHPSX-JKSUJKDBSA-N
MW367.52 g/mol
LogP1.11
Rot. Bonds5

About (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

(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 (PubChem CID 133121165) has the molecular formula C17H29N5O2S and a molecular weight of 367.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133121165
Molecular FormulaC17H29N5O2S
Molecular Weight367.52 g/mol
Exact Mass367.20
IUPAC Name(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
SMILESCC(C)=CCN1CCN(Cc2nncn2C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H29N5O2S/c1-13(2)5-6-20-7-8-21(16-11-25(23,24)10-15(16)20)9-17-19-18-12-22(17)14(3)4/h5,12,14-16H,6-11H2,1-4H3/t15-,16+/m0/s1
InChIKeyRIMJLQQHAHHPSX-JKSUJKDBSA-N
XLogP1.11
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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
(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
N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 64578888
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70724840
(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(3-methylbut-2-en-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72843076
(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-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72869970
(4aR*,7aS*)-N,N-dimethyl-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72874450
(4aR*,7aS*)-4-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72879465
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCN1CCN(Cc2nncn2C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is RIMJLQQHAHHPSX-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H29N5O2S/c1-13(2)5-6-20-7-8-21(16-11-25(23,24)10-15(16)20)9-17-19-18-12-22(17)14(3)4/h5,12,14-16H,6-11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.52 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133121165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).