1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

C20H13ClF3N7O2 — CID 58917284

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917284) has the molecular formula C20H13ClF3N7O2 and a molecular weight of 475.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 58917284
• Molecular Formula: C20H13ClF3N7O2
• Molecular Weight: 475.82 g/mol
• Exact Mass: 475.08
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: O=C(Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H13ClF3N7O2/c21-15-5-4-12(7-14(15)20(22,23)24)30-19(32)29-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-27-10-28-31-18/h1-10H,(H,27,28,31)(H2,29,30,32)
• InChIKey: VTVXQYUEMWTBNC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.82
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917284) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1cccc(Oc2cc(-c3ncn[nH]3)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is VTVXQYUEMWTBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N7O2/c21-15-5-4-12(7-14(15)20(22,23)24)30-19(32)29-11-2-1-3-13(6-11)33-17-8-16(25-9-26-17)18-27-10-28-31-18/h1-10H,(H,27,28,31)(H2,29,30,32).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 475.82 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).