(2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

C22H19N5S2 — CID 2317005

About (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

(2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (PubChem CID 2317005) has the molecular formula C22H19N5S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• PubChem CID: 2317005
• Molecular Formula: C22H19N5S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.11
• IUPAC Name: (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
• SMILES: N#C/C(=C1\SC=C(c2cccs2)N1c1ccccc1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H19N5S2/c23-14-17(21-25-24-20-11-5-2-6-12-26(20)21)22-27(16-8-3-1-4-9-16)18(15-29-22)19-10-7-13-28-19/h1,3-4,7-10,13,15H,2,5-6,11-12H2/b22-17+
• InChIKey: JTMOBIVKHKSOLS-OQKWZONESA-N
• XLogP: 5.51
• TPSA: 57.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

The IUPAC name of (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 2317005) is (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

What is the SMILES notation for (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

The canonical SMILES for (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is N#C/C(=C1\SC=C(c2cccs2)N1c1ccccc1)c1nnc2n1CCCCC2.

What is the InChIKey of (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

The InChIKey is JTMOBIVKHKSOLS-OQKWZONESA-N. The full InChI is InChI=1S/C22H19N5S2/c23-14-17(21-25-24-20-11-5-2-6-12-26(20)21)22-27(16-8-3-1-4-9-16)18(15-29-22)19-10-7-13-28-19/h1,3-4,7-10,13,15H,2,5-6,11-12H2/b22-17+.

What are the key properties of (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?

(2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile has a molecular weight of 417.56 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(3-phenyl-4-thiophen-2-yl-1,3-thiazol-2-ylidene)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is sourced from PubChem (CID 2317005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).