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

C17H23N5O2S — CID 164630188

IUPAC(4aS,7aR)-1-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCn1cnnc1CN1CCN(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N5O2S/c1-20-13-18-19-17(20)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,13,15-16H,7-12H2,1H3/t15-,16+/m0/s1
InChIKeyZNGYRXUJKQQPPD-JKSUJKDBSA-N
MW361.47 g/mol
LogP0.30
Rot. Bonds4

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

(4aS,7aR)-1-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 164630188) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (4aS,7aR)-1-benzyl-4-[(4-methyl-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-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID164630188
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(4aS,7aR)-1-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCn1cnnc1CN1CCN(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C17H23N5O2S/c1-20-13-18-19-17(20)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,13,15-16H,7-12H2,1H3/t15-,16+/m0/s1
InChIKeyZNGYRXUJKQQPPD-JKSUJKDBSA-N
XLogP0.30
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-1-benzyl-4-[(4-methyl-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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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-benzyl-4-[(4-methyl-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-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 164630188) is (4aS,7aR)-1-benzyl-4-[(4-methyl-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-benzyl-4-[(4-methyl-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-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is Cn1cnnc1CN1CCN(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-1-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is ZNGYRXUJKQQPPD-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-20-13-18-19-17(20)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,13,15-16H,7-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aS,7aR)-1-benzyl-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-1-benzyl-4-[(4-methyl-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 361.47 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-benzyl-4-[(4-methyl-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 164630188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).