1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea

C25H20F3N7O3S — CID 151415596

About 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 151415596) has the molecular formula C25H20F3N7O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 151415596
• Molecular Formula: C25H20F3N7O3S
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.13
• IUPAC Name: 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2ccccc2OC(F)(F)F)cc1
• InChI: InChI=1S/C25H20F3N7O3S/c26-25(27,28)38-19-4-2-1-3-18(19)33-24(36)32-16-7-5-15(6-8-16)20-17(13-29)23(35-9-11-37-12-10-35)39-21(20)22-30-14-31-34-22/h1-8,14H,9-12H2,(H,30,31,34)(H2,32,33,36)
• InChIKey: OZLLLOPNTBSOAY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 128.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 151415596) is 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea is N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2ccccc2OC(F)(F)F)cc1.

What is the InChIKey of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is OZLLLOPNTBSOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O3S/c26-25(27,28)38-19-4-2-1-3-18(19)33-24(36)32-16-7-5-15(6-8-16)20-17(13-29)23(35-9-11-37-12-10-35)39-21(20)22-30-14-31-34-22/h1-8,14H,9-12H2,(H,30,31,34)(H2,32,33,36).

What are the key properties of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 555.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 151415596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).