N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide

C17H19N5S — CID 7312903

About N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide

N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide (PubChem CID 7312903) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide.

Molecular Properties

• Compound Name: N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
• PubChem CID: 7312903
• Molecular Formula: C17H19N5S
• Molecular Weight: 325.44 g/mol
• Exact Mass: 325.14
• IUPAC Name: N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
• SMILES: N#CC(C(=S)NCc1ccccc1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H19N5S/c18-11-14(17(23)19-12-13-7-3-1-4-8-13)16-21-20-15-9-5-2-6-10-22(15)16/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H,19,23)
• InChIKey: BBCRGXDHVKDYJB-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 66.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.44
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide?

The IUPAC name of N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide (CID 7312903) is N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide.

What is the SMILES notation for N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide?

The canonical SMILES for N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide is N#CC(C(=S)NCc1ccccc1)c1nnc2n1CCCCC2.

What is the InChIKey of N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide?

The InChIKey is BBCRGXDHVKDYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c18-11-14(17(23)19-12-13-7-3-1-4-8-13)16-21-20-15-9-5-2-6-10-22(15)16/h1,3-4,7-8,14H,2,5-6,9-10,12H2,(H,19,23).

What are the key properties of N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide?

N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide has a molecular weight of 325.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide is sourced from PubChem (CID 7312903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).