(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

C15H25N5O2S — CID 72907359

IUPAC(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
SMILESCC(C)=CCN1CCN(Cc2n[nH]c(C)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H25N5O2S/c1-11(2)4-5-19-6-7-20(8-15-16-12(3)17-18-15)14-10-23(21,22)9-13(14)19/h4,13-14H,5-10H2,1-3H3,(H,16,17,18)/t13-,14+/m1/s1
InChIKeyJQGQTWYFEMNUGJ-KGLIPLIRSA-N
MW339.47 g/mol
LogP0.36
Rot. Bonds4

About (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

(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 (PubChem CID 72907359) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72907359
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Name(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
SMILESCC(C)=CCN1CCN(Cc2n[nH]c(C)n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H25N5O2S/c1-11(2)4-5-19-6-7-20(8-15-16-12(3)17-18-15)14-10-23(21,22)9-13(14)19/h4,13-14H,5-10H2,1-3H3,(H,16,17,18)/t13-,14+/m1/s1
InChIKeyJQGQTWYFEMNUGJ-KGLIPLIRSA-N
XLogP0.36
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72897473
(4aR*,7aS*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72904801
3-{3-[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine
CID 70712087
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70779408
(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-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72893402
(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)-N,N-dimethyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 133119269
(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
1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 133128857
1-[(4aS,7aR)-1-(3-methylbut-2-enyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(3-amino-1H-1,2,4-triazol-5-yl)propan-1-one
CID 133132438
4-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethyl-1,4-thiazinane 1,1-dioxide
CID 136544765

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCN1CCN(Cc2n[nH]c(C)n2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is JQGQTWYFEMNUGJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-11(2)4-5-19-6-7-20(8-15-16-12(3)17-18-15)14-10-23(21,22)9-13(14)19/h4,13-14H,5-10H2,1-3H3,(H,16,17,18)/t13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 339.47 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72907359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).