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

C20H13ClF3N7O2 — CID 23633850

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cncn3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N7O2/c21-16-6-3-13(7-15(16)20(22,23)24)30-19(32)29-12-1-4-14(5-2-12)33-18-8-17(26-10-27-18)31-11-25-9-28-31/h1-11H,(H2,29,30,32)
InChIKeyWTNSICOGKYXFAA-UHFFFAOYSA-N
MW475.82 g/mol
LogP5.17
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 23633850) 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-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID23633850
Molecular FormulaC20H13ClF3N7O2
Molecular Weight475.82 g/mol
Exact Mass475.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cncn3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N7O2/c21-16-6-3-13(7-15(16)20(22,23)24)30-19(32)29-12-1-4-14(5-2-12)33-18-8-17(26-10-27-18)31-11-25-9-28-31/h1-11H,(H2,29,30,32)
InChIKeyWTNSICOGKYXFAA-UHFFFAOYSA-N
XLogP5.17
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.82
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 23633850) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is O=C(Nc1ccc(Oc2cc(-n3cncn3)ncn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is WTNSICOGKYXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N7O2/c21-16-6-3-13(7-15(16)20(22,23)24)30-19(32)29-12-1-4-14(5-2-12)33-18-8-17(26-10-27-18)31-11-25-9-28-31/h1-11H,(H2,29,30,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 475.82 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 23633850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).