1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

C24H19ClF3N5O2S — CID 118590189

About 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (PubChem CID 118590189) has the molecular formula C24H19ClF3N5O2S and a molecular weight of 533.96 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
• PubChem CID: 118590189
• Molecular Formula: C24H19ClF3N5O2S
• Molecular Weight: 533.96 g/mol
• Exact Mass: 533.09
• IUPAC Name: 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
• SMILES: OCC(NC(=S)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H19ClF3N5O2S/c25-17-5-1-15(2-6-17)21(13-34)31-23(36)30-18-7-3-16(4-8-18)22-29-14-33(32-22)19-9-11-20(12-10-19)35-24(26,27)28/h1-12,14,21,34H,13H2,(H2,30,31,36)
• InChIKey: CPXLPOAAENCLJR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 84.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.96
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
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-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

The IUPAC name of 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (CID 118590189) is 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

The canonical SMILES for 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is OCC(NC(=S)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc(Cl)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

The InChIKey is CPXLPOAAENCLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2S/c25-17-5-1-15(2-6-17)21(13-34)31-23(36)30-18-7-3-16(4-8-18)22-29-14-33(32-22)19-9-11-20(12-10-19)35-24(26,27)28/h1-12,14,21,34H,13H2,(H2,30,31,36).

What are the key properties of 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea has a molecular weight of 533.96 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is sourced from PubChem (CID 118590189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).