(4aR,7aS)-1-benzyl-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

C17H23N5O2S — CID 72855783

IUPAC(4aR,7aS)-1-benzyl-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
SMILESCc1nc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C17H23N5O2S/c1-13-18-17(20-19-13)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,15-16H,7-12H2,1H3,(H,18,19,20)/t15-,16+/m1/s1
InChIKeySLZXURIGGMZVND-CVEARBPZSA-N
MW361.47 g/mol
LogP0.60
Rot. Bonds4

About (4aR,7aS)-1-benzyl-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-benzyl-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 72855783) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (4aR,7aS)-1-benzyl-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-benzyl-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 CID72855783
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name(4aR,7aS)-1-benzyl-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
SMILESCc1nc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C17H23N5O2S/c1-13-18-17(20-19-13)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,15-16H,7-12H2,1H3,(H,18,19,20)/t15-,16+/m1/s1
InChIKeySLZXURIGGMZVND-CVEARBPZSA-N
XLogP0.60
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

What is the IUPAC name of (4aR,7aS)-1-benzyl-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-benzyl-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 72855783) is (4aR,7aS)-1-benzyl-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-benzyl-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-benzyl-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 Cc1nc(CN2CCN(Cc3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of (4aR,7aS)-1-benzyl-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 SLZXURIGGMZVND-CVEARBPZSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-13-18-17(20-19-13)10-22-8-7-21(9-14-5-3-2-4-6-14)15-11-25(23,24)12-16(15)22/h2-6,15-16H,7-12H2,1H3,(H,18,19,20)/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-1-benzyl-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-benzyl-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 361.47 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-benzyl-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 72855783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).