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

C19H21N7O3S2 — CID 3168362

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

N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (PubChem CID 3168362) has the molecular formula C19H21N7O3S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
• PubChem CID: 3168362
• Molecular Formula: C19H21N7O3S2
• Molecular Weight: 459.56 g/mol
• Exact Mass: 459.11
• IUPAC Name: N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide
• SMILES: Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2C)n1
• InChI: InChI=1S/C19H21N7O3S2/c1-11-8-12(2)21-18(20-11)30-9-15-22-25-19(26(15)3)31-10-16(28)23-24-17(29)13-6-4-5-7-14(13)27/h4-8,27H,9-10H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: DGFRNAPOAFIWKX-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.56
LogP ≤ 5	1.77
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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The IUPAC name of N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide (CID 3168362) is N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide?

The canonical SMILES for N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2C)n1.

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

The InChIKey is DGFRNAPOAFIWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S2/c1-11-8-12(2)21-18(20-11)30-9-15-22-25-19(26(15)3)31-10-16(28)23-24-17(29)13-6-4-5-7-14(13)27/h4-8,27H,9-10H2,1-3H3,(H,23,28)(H,24,29).

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

N'-[2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide has a molecular weight of 459.56 g/mol, XLogP of 1.77, 7 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-hydroxybenzohydrazide is sourced from PubChem (CID 3168362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).