Phthivazid

C₁₄H₁₃N₃O₃ — CID 8996

About Phthivazid

Phthivazid (PubChem CID 8996) has the molecular formula C₁₄H₁₃N₃O₃ and a molecular weight of 271.28 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: Phthivazid
• PubChem CID: 8996
• Molecular Formula: C₁₄H₁₃N₃O₃
• Molecular Weight: 271.28 g/mol
• Exact Mass: 271.10
• IUPAC Name: N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
• SMILES: COc1cc(C=NNC(=O)c2ccncc2)ccc1O
• InChI: InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19)
• InChIKey: PSWOBQSIXLVPDV-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.28
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Phthivazid?

The IUPAC name of Phthivazid (CID 8996) is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide.

What is the SMILES notation for Phthivazid?

The canonical SMILES for Phthivazid is COc1cc(C=NNC(=O)c2ccncc2)ccc1O.

What is the InChIKey of Phthivazid?

The InChIKey is PSWOBQSIXLVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19).

What are the key properties of Phthivazid?

Phthivazid has a molecular weight of 271.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Phthivazid is sourced from PubChem (CID 8996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8996 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1253 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.