1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea

C25H24N6O4S2 — CID 3929976

About 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea

1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 3929976) has the molecular formula C25H24N6O4S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea
• PubChem CID: 3929976
• Molecular Formula: C25H24N6O4S2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.13
• IUPAC Name: 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea
• SMILES: COc1cccc(CSc2nnc(CNC(=O)Nc3ccc(SC)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C25H24N6O4S2/c1-35-21-5-3-4-17(14-21)16-37-25-29-28-23(30(25)19-8-10-20(11-9-19)31(33)34)15-26-24(32)27-18-6-12-22(36-2)13-7-18/h3-14H,15-16H2,1-2H3,(H2,26,27,32)
• InChIKey: AICMSBYUSVMRDW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

The IUPAC name of 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea (CID 3929976) is 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea.

What is the SMILES notation for 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

The canonical SMILES for 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea is COc1cccc(CSc2nnc(CNC(=O)Nc3ccc(SC)cc3)n2-c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

The InChIKey is AICMSBYUSVMRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4S2/c1-35-21-5-3-4-17(14-21)16-37-25-29-28-23(30(25)19-8-10-20(11-9-19)31(33)34)15-26-24(32)27-18-6-12-22(36-2)13-7-18/h3-14H,15-16H2,1-2H3,(H2,26,27,32).

What are the key properties of 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea?

1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 536.64 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 3929976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).