4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

C20H18N6O4S — CID 3572519

About 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 3572519) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
• PubChem CID: 3572519
• Molecular Formula: C20H18N6O4S
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.11
• IUPAC Name: 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
• SMILES: C=CCn1c(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1
• InChI: InChI=1S/C20H18N6O4S/c1-2-12-25-18(14-6-4-3-5-7-14)22-24-20(25)31-13-17(27)21-23-19(28)15-8-10-16(11-9-15)26(29)30/h2-11H,1,12-13H2,(H,21,27)(H,23,28)
• InChIKey: CZHQFJDSUFQMOK-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?

The IUPAC name of 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 3572519) is 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

What is the SMILES notation for 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?

The canonical SMILES for 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is C=CCn1c(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1.

What is the InChIKey of 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?

The InChIKey is CZHQFJDSUFQMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-2-12-25-18(14-6-4-3-5-7-14)22-24-20(25)31-13-17(27)21-23-19(28)15-8-10-16(11-9-15)26(29)30/h2-11H,1,12-13H2,(H,21,27)(H,23,28).

What are the key properties of 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?

4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 438.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3572519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).