N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide

C18H21N7OS — CID 26121509

About N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide

N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide (PubChem CID 26121509) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide.

Molecular Properties

• Compound Name: N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide
• PubChem CID: 26121509
• Molecular Formula: C18H21N7OS
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.15
• IUPAC Name: N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C18H21N7OS/c1-11-4-6-14(7-5-11)16-22-24-18(27)25(16)9-8-15(26)21-23-17-19-12(2)10-13(3)20-17/h4-7,10H,8-9H2,1-3H3,(H,21,26)(H,24,27)(H,19,20,23)
• InChIKey: XMGCCKJLJFAYGL-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide?

The IUPAC name of N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide (CID 26121509) is N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide.

What is the SMILES notation for N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide?

The canonical SMILES for N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NNc2nc(C)cc(C)n2)cc1.

What is the InChIKey of N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide?

The InChIKey is XMGCCKJLJFAYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-11-4-6-14(7-5-11)16-22-24-18(27)25(16)9-8-15(26)21-23-17-19-12(2)10-13(3)20-17/h4-7,10H,8-9H2,1-3H3,(H,21,26)(H,24,27)(H,19,20,23).

What are the key properties of N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide?

N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide has a molecular weight of 383.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide is sourced from PubChem (CID 26121509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).