1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea

C31H35F3N6O2S — CID 129294747

About 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea

1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea (PubChem CID 129294747) has the molecular formula C31H35F3N6O2S and a molecular weight of 612.72 g/mol. Its IUPAC name is 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea
• PubChem CID: 129294747
• Molecular Formula: C31H35F3N6O2S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.25
• IUPAC Name: 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea
• SMILES: CCCc1ccc(C)cc1NC(=S)NC(O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H35F3N6O2S/c1-3-6-23-11-8-21(2)19-27(23)37-30(43)38-29(41)35-18-5-4-7-22-9-12-24(13-10-22)28-36-20-40(39-28)25-14-16-26(17-15-25)42-31(32,33)34/h8-17,19-20,29,35,41H,3-7,18H2,1-2H3,(H2,37,38,43)
• InChIKey: FJYAOPRVWJVNAO-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 96.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea?

The IUPAC name of 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea (CID 129294747) is 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea.

What is the SMILES notation for 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea?

The canonical SMILES for 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea is CCCc1ccc(C)cc1NC(=S)NC(O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea?

The InChIKey is FJYAOPRVWJVNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O2S/c1-3-6-23-11-8-21(2)19-27(23)37-30(43)38-29(41)35-18-5-4-7-22-9-12-24(13-10-22)28-36-20-40(39-28)25-14-16-26(17-15-25)42-31(32,33)34/h8-17,19-20,29,35,41H,3-7,18H2,1-2H3,(H2,37,38,43).

What are the key properties of 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea?

1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea has a molecular weight of 612.72 g/mol, XLogP of 6.27, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[hydroxy-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butylamino]methyl]-3-(5-methyl-2-propylphenyl)thiourea is sourced from PubChem (CID 129294747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).