N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide

C25H28N6O2S — CID 27854055

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide (PubChem CID 27854055) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
• PubChem CID: 27854055
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1
• InChI: InChI=1S/C25H28N6O2S/c1-17-22(18(2)31(28-17)20-8-6-5-7-9-20)16-29(3)23(32)14-15-30-24(26-27-25(30)34)19-10-12-21(33-4)13-11-19/h5-13H,14-16H2,1-4H3,(H,27,34)
• InChIKey: KDQYOKBYVPCLCE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 80.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide (CID 27854055) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide.

What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1.

What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The InChIKey is KDQYOKBYVPCLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-17-22(18(2)31(28-17)20-8-6-5-7-9-20)16-29(3)23(32)14-15-30-24(26-27-25(30)34)19-10-12-21(33-4)13-11-19/h5-13H,14-16H2,1-4H3,(H,27,34).

What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide has a molecular weight of 476.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 27854055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).