6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride

C36H38Cl2N10O5S2 — CID 157258296

About 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride

6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride (PubChem CID 157258296) has the molecular formula C36H38Cl2N10O5S2 and a molecular weight of 825.80 g/mol. Its IUPAC name is 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride
• PubChem CID: 157258296
• Molecular Formula: C36H38Cl2N10O5S2
• Molecular Weight: 825.80 g/mol
• Exact Mass: 824.18
• IUPAC Name: 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride
• SMILES: Cl.Cl.NC1CCc2sccc2NC1=O.O=C(NC1CCc2sccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1
• InChI: InChI=1S/C18H17N5O2S.C10H9N3O2.C8H10N2OS.2ClH/c24-17-13(6-7-14-12(19-17)8-9-26-14)20-18(25)16-21-15(22-23-16)10-11-4-2-1-3-5-11;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;9-5-1-2-7-6(3-4-12-7)10-8(5)11;;/h1-5,8-9,13H,6-7,10H2,(H,19,24)(H,20,25)(H,21,22,23);1-5H,6H2,(H,14,15)(H,11,12,13);3-5H,1-2,9H2,(H,10,11);2*1H
• InChIKey: WTZGCIBVEDJVFJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 233.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	825.80
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride?

The IUPAC name of 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride (CID 157258296) is 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride.

What is the SMILES notation for 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride?

The canonical SMILES for 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride is Cl.Cl.NC1CCc2sccc2NC1=O.O=C(NC1CCc2sccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1.O=C(O)c1n[nH]c(Cc2ccccc2)n1.

What is the InChIKey of 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride?

The InChIKey is WTZGCIBVEDJVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S.C10H9N3O2.C8H10N2OS.2ClH/c24-17-13(6-7-14-12(19-17)8-9-26-14)20-18(25)16-21-15(22-23-16)10-11-4-2-1-3-5-11;14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;9-5-1-2-7-6(3-4-12-7)10-8(5)11;;/h1-5,8-9,13H,6-7,10H2,(H,19,24)(H,20,25)(H,21,22,23);1-5H,6H2,(H,14,15)(H,11,12,13);3-5H,1-2,9H2,(H,10,11);2*1H.

What are the key properties of 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride?

6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride has a molecular weight of 825.80 g/mol, XLogP of 5.04, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one;5-benzyl-N-(5-oxo-4,6,7,8-tetrahydrothieno[3,2-b]azepin-6-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 157258296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).