N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

C19H22N6OS2 — CID 56576149

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 56576149) has the molecular formula C19H22N6OS2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
• PubChem CID: 56576149
• Molecular Formula: C19H22N6OS2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.13
• IUPAC Name: N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
• SMILES: Cc1ccc(C)c(-n2ccnc2SCC(=O)NCc2n[nH]c(=S)n2C2CC2)c1
• InChI: InChI=1S/C19H22N6OS2/c1-12-3-4-13(2)15(9-12)24-8-7-20-19(24)28-11-17(26)21-10-16-22-23-18(27)25(16)14-5-6-14/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: IKOBDFAXYKZSEN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 80.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	3.49
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]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide (CID 56576149) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide.

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

The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is Cc1ccc(C)c(-n2ccnc2SCC(=O)NCc2n[nH]c(=S)n2C2CC2)c1.

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

The InChIKey is IKOBDFAXYKZSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS2/c1-12-3-4-13(2)15(9-12)24-8-7-20-19(24)28-11-17(26)21-10-16-22-23-18(27)25(16)14-5-6-14/h3-4,7-9,14H,5-6,10-11H2,1-2H3,(H,21,26)(H,23,27).

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

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 414.56 g/mol, XLogP of 3.49, 7 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]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 56576149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).