N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

C19H19N7O6S — CID 55380068

About N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 55380068) has the molecular formula C19H19N7O6S and a molecular weight of 473.47 g/mol. Its IUPAC name is N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
• PubChem CID: 55380068
• Molecular Formula: C19H19N7O6S
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.11
• IUPAC Name: N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
• SMILES: COc1cccc(OCc2nnc(SCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)n2N)c1
• InChI: InChI=1S/C19H19N7O6S/c1-31-14-6-3-7-15(9-14)32-10-16-21-24-19(25(16)20)33-11-17(27)22-23-18(28)12-4-2-5-13(8-12)26(29)30/h2-9H,10-11,20H2,1H3,(H,22,27)(H,23,28)
• InChIKey: LOQXOJXBGQPNRK-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 176.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

The IUPAC name of N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 55380068) is N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

What is the SMILES notation for N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

The canonical SMILES for N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is COc1cccc(OCc2nnc(SCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)n2N)c1.

What is the InChIKey of N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

The InChIKey is LOQXOJXBGQPNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O6S/c1-31-14-6-3-7-15(9-14)32-10-16-21-24-19(25(16)20)33-11-17(27)22-23-18(28)12-4-2-5-13(8-12)26(29)30/h2-9H,10-11,20H2,1H3,(H,22,27)(H,23,28).

What are the key properties of N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?

N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 473.47 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 55380068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).