3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide

C27H21N5O4 — CID 2337754

About 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide

3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide (PubChem CID 2337754) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide
• PubChem CID: 2337754
• Molecular Formula: C27H21N5O4
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.16
• IUPAC Name: 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide
• SMILES: O=C(/N=c1\oc2c(ccc3ccccc32)cc1-c1nnc2n1CCCCC2)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H21N5O4/c33-26(19-8-6-9-20(15-19)32(34)35)28-27-22(25-30-29-23-11-2-1-5-14-31(23)25)16-18-13-12-17-7-3-4-10-21(17)24(18)36-27/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2/b28-27-
• InChIKey: BKVBRHVATSSGDZ-DQSJHHFOSA-N
• XLogP: 5.22
• TPSA: 116.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide?

The IUPAC name of 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide (CID 2337754) is 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide.

What is the SMILES notation for 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide?

The canonical SMILES for 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide is O=C(/N=c1\oc2c(ccc3ccccc32)cc1-c1nnc2n1CCCCC2)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide?

The InChIKey is BKVBRHVATSSGDZ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H21N5O4/c33-26(19-8-6-9-20(15-19)32(34)35)28-27-22(25-30-29-23-11-2-1-5-14-31(23)25)16-18-13-12-17-7-3-4-10-21(17)24(18)36-27/h3-4,6-10,12-13,15-16H,1-2,5,11,14H2/b28-27-.

What are the key properties of 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide?

3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide has a molecular weight of 479.50 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzo[h]chromen-2-ylidene]benzamide is sourced from PubChem (CID 2337754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).