1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C52H38F6N10O3S — CID 145004898

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

1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 145004898) has the molecular formula C52H38F6N10O3S and a molecular weight of 997.00 g/mol. Its IUPAC name is 1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 145004898
• Molecular Formula: C52H38F6N10O3S
• Molecular Weight: 997.00 g/mol
• Exact Mass: 996.28
• IUPAC Name: 1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CC(c1ccc(-c2ccccc2)c(NC(=S)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1)c1ccccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C52H38F6N10O3S/c1-32(43-9-5-6-10-45(43)63-49(69)61-37-16-11-34(12-17-37)47-59-30-67(65-47)39-20-24-41(25-21-39)70-51(53,54)55)36-15-28-44(33-7-3-2-4-8-33)46(29-36)64-50(72)62-38-18-13-35(14-19-38)48-60-31-68(66-48)40-22-26-42(27-23-40)71-52(56,57)58/h2-32H,1H3,(H2,61,63,69)(H2,62,64,72)
• InChIKey: OQRXQMBPOCYWHX-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 145.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.00
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 145004898) is 1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CC(c1ccc(-c2ccccc2)c(NC(=S)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1)c1ccccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is OQRXQMBPOCYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38F6N10O3S/c1-32(43-9-5-6-10-45(43)63-49(69)61-37-16-11-34(12-17-37)47-59-30-67(65-47)39-20-24-41(25-21-39)70-51(53,54)55)36-15-28-44(33-7-3-2-4-8-33)46(29-36)64-50(72)62-38-18-13-35(14-19-38)48-60-31-68(66-48)40-22-26-42(27-23-40)71-52(56,57)58/h2-32H,1H3,(H2,61,63,69)(H2,62,64,72).

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

1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 997.00 g/mol, XLogP of 13.25, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[4-phenyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioylamino]phenyl]ethyl]phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 145004898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).