6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C26H25N5O4S — CID 45037500

About 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 45037500) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 45037500
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCCCSc1nnc2c(n1)OC(c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)Nc1ccccc1-2
• InChI: InChI=1S/C26H25N5O4S/c1-3-4-7-14-36-26-28-25-23(29-30-26)19-8-5-6-9-20(19)27-24(35-25)22-13-12-21(34-22)18-11-10-17(31(32)33)15-16(18)2/h5-6,8-13,15,24,27H,3-4,7,14H2,1-2H3
• InChIKey: LAXHIHZYLSOMFM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 116.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 45037500) is 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)OC(c1ccc(-c3ccc([N+](=O)[O-])cc3C)o1)Nc1ccccc1-2.

What is the InChIKey of 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is LAXHIHZYLSOMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-3-4-7-14-36-26-28-25-23(29-30-26)19-8-5-6-9-20(19)27-24(35-25)22-13-12-21(34-22)18-11-10-17(31(32)33)15-16(18)2/h5-6,8-13,15,24,27H,3-4,7,14H2,1-2H3.

What are the key properties of 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 503.58 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 45037500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).