3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide

C30H30BrN5S — CID 44788673

About 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide

3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 44788673) has the molecular formula C30H30BrN5S and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

• Compound Name: 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide
• PubChem CID: 44788673
• Molecular Formula: C30H30BrN5S
• Molecular Weight: 572.58 g/mol
• Exact Mass: 571.14
• IUPAC Name: 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide
• SMILES: Br.CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1
• InChI: InChI=1S/C30H29N5S.BrH/c1-2-34-27(24-14-12-23(13-15-24)22-9-5-3-6-10-22)21-36-30(34)31-26-18-16-25(17-19-26)29-33-32-28-11-7-4-8-20-35(28)29;/h3,5-6,9-10,12-19,21H,2,4,7-8,11,20H2,1H3;1H/b31-30+
• InChIKey: QPQZWTHZSYTAFU-FJISBNMDSA-N
• XLogP: 7.70
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?

The IUPAC name of 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide (CID 44788673) is 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide.

What is the SMILES notation for 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?

The canonical SMILES for 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide is Br.CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/c1ccc(-c2nnc3n2CCCCC3)cc1.

What is the InChIKey of 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?

The InChIKey is QPQZWTHZSYTAFU-FJISBNMDSA-N. The full InChI is InChI=1S/C30H29N5S.BrH/c1-2-34-27(24-14-12-23(13-15-24)22-9-5-3-6-10-22)21-36-30(34)31-26-18-16-25(17-19-26)29-33-32-28-11-7-4-8-20-35(28)29;/h3,5-6,9-10,12-19,21H,2,4,7-8,11,20H2,1H3;1H/b31-30+;.

What are the key properties of 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide?

3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 572.58 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-(4-phenylphenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 44788673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).