N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide

C24H23N7O3S2 — CID 3167560

About N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide

N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 3167560) has the molecular formula C24H23N7O3S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
• PubChem CID: 3167560
• Molecular Formula: C24H23N7O3S2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.13
• IUPAC Name: N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
• SMILES: Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2-c2ccccc2)n1
• InChI: InChI=1S/C24H23N7O3S2/c1-15-12-16(2)26-23(25-15)35-13-20-27-30-24(31(20)17-8-4-3-5-9-17)36-14-21(33)28-29-22(34)18-10-6-7-11-19(18)32/h3-12,32H,13-14H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: APDVOKKLKIEAAH-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The IUPAC name of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (CID 3167560) is N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

What is the SMILES notation for N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The canonical SMILES for N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2-c2ccccc2)n1.

What is the InChIKey of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The InChIKey is APDVOKKLKIEAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S2/c1-15-12-16(2)26-23(25-15)35-13-20-27-30-24(31(20)17-8-4-3-5-9-17)36-14-21(33)28-29-22(34)18-10-6-7-11-19(18)32/h3-12,32H,13-14H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 521.63 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 3167560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).