3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine

C22H25N9O — CID 173498209

About 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine

3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 173498209) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

• Compound Name: 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine
• PubChem CID: 173498209
• Molecular Formula: C22H25N9O
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.22
• IUPAC Name: 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine
• SMILES: Cc1ccc2c(c1)CCN(CCn1ncc(-c3n[nH]c(-c4ccco4)n3)c1N=NN)CC2
• InChI: InChI=1S/C22H25N9O/c1-15-4-5-16-6-8-30(9-7-17(16)13-15)10-11-31-22(28-29-23)18(14-24-31)20-25-21(27-26-20)19-3-2-12-32-19/h2-5,12-14H,6-11H2,1H3,(H2,23,28)(H,25,26,27)
• InChIKey: VADTUVJZFASNJB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine?

The IUPAC name of 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 173498209) is 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine.

What is the SMILES notation for 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine?

The canonical SMILES for 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine is Cc1ccc2c(c1)CCN(CCn1ncc(-c3n[nH]c(-c4ccco4)n3)c1N=NN)CC2.

What is the InChIKey of 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine?

The InChIKey is VADTUVJZFASNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O/c1-15-4-5-16-6-8-30(9-7-17(16)13-15)10-11-31-22(28-29-23)18(14-24-31)20-25-21(27-26-20)19-3-2-12-32-19/h2-5,12-14H,6-11H2,1H3,(H2,23,28)(H,25,26,27).

What are the key properties of 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine?

3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 431.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(aminodiazenyl)-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]pyrazol-1-yl]ethyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 173498209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).