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

C15H27N5O2S — CID 72913758

IUPAC(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1nc(CN2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C15H27N5O2S/c1-11(2)7-19-5-6-20(8-15-16-12(3)17-18(15)4)14-10-23(21,22)9-13(14)19/h11,13-14H,5-10H2,1-4H3/t13-,14+/m1/s1
InChIKeySHPOEWPZQLLJNK-KGLIPLIRSA-N
MW341.48 g/mol
LogP0.06
Rot. Bonds4

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

(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 72913758) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID72913758
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCc1nc(CN2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C15H27N5O2S/c1-11(2)7-19-5-6-20(8-15-16-12(3)17-18(15)4)14-10-23(21,22)9-13(14)19/h11,13-14H,5-10H2,1-4H3/t13-,14+/m1/s1
InChIKeySHPOEWPZQLLJNK-KGLIPLIRSA-N
XLogP0.06
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 72913758) is (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cc1nc(CN2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1.
What is the InChIKey of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is SHPOEWPZQLLJNK-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-11(2)7-19-5-6-20(8-15-16-12(3)17-18(15)4)14-10-23(21,22)9-13(14)19/h11,13-14H,5-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 341.48 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 72913758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).