N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C22H20N6O2S — CID 56537599

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 56537599) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 56537599
• Molecular Formula: C22H20N6O2S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.14
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: Cc1cccc(-c2nnc(-c3ccc(C(=O)NCc4n[nH]c(=S)n4C4CC4)cc3)o2)c1
• InChI: InChI=1S/C22H20N6O2S/c1-13-3-2-4-16(11-13)21-26-25-20(30-21)15-7-5-14(6-8-15)19(29)23-12-18-24-27-22(31)28(18)17-9-10-17/h2-8,11,17H,9-10,12H2,1H3,(H,23,29)(H,27,31)
• InChIKey: ZKKJZBROAHOVIB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 56537599) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is Cc1cccc(-c2nnc(-c3ccc(C(=O)NCc4n[nH]c(=S)n4C4CC4)cc3)o2)c1.

What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is ZKKJZBROAHOVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-13-3-2-4-16(11-13)21-26-25-20(30-21)15-7-5-14(6-8-15)19(29)23-12-18-24-27-22(31)28(18)17-9-10-17/h2-8,11,17H,9-10,12H2,1H3,(H,23,29)(H,27,31).

What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide?

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 432.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 56537599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).