1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea

C26H22F3N5O2S — CID 161358287

About 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea

1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 161358287) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 161358287
• Molecular Formula: C26H22F3N5O2S
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.14
• IUPAC Name: 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: CCc1ccccc1C(=S)NC(=O)NCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C26H22F3N5O2S/c1-2-18-7-3-4-9-22(18)24(37)32-25(35)30-15-17-6-5-8-19(14-17)23-31-16-34(33-23)20-10-12-21(13-11-20)36-26(27,28)29/h3-14,16H,2,15H2,1H3,(H2,30,32,35,37)
• InChIKey: VOVHIHONHQYDFX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The IUPAC name of 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 161358287) is 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is CCc1ccccc1C(=S)NC(=O)NCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

The InChIKey is VOVHIHONHQYDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c1-2-18-7-3-4-9-22(18)24(37)32-25(35)30-15-17-6-5-8-19(14-17)23-31-16-34(33-23)20-10-12-21(13-11-20)36-26(27,28)29/h3-14,16H,2,15H2,1H3,(H2,30,32,35,37).

What are the key properties of 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea?

1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 525.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylbenzenecarbothioyl)-3-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 161358287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).