1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C20H12ClF4N5O2 — CID 155567671

IUPAC1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nc(-c3ccc(F)c(Cl)c3)nn2c1
InChIInChI=1S/C20H12ClF4N5O2/c21-15-9-11(1-7-16(15)22)18-28-17-8-4-13(10-30(17)29-18)27-19(31)26-12-2-5-14(6-3-12)32-20(23,24)25/h1-10H,(H2,26,27,31)
InChIKeyJTPCGLNMYYXZKH-UHFFFAOYSA-N
MW465.79 g/mol
LogP5.73
Rot. Bonds4

About 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 155567671) has the molecular formula C20H12ClF4N5O2 and a molecular weight of 465.79 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID155567671
Molecular FormulaC20H12ClF4N5O2
Molecular Weight465.79 g/mol
Exact Mass465.06
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nc(-c3ccc(F)c(Cl)c3)nn2c1
InChIInChI=1S/C20H12ClF4N5O2/c21-15-9-11(1-7-16(15)22)18-28-17-8-4-13(10-30(17)29-18)27-19(31)26-12-2-5-14(6-3-12)32-20(23,24)25/h1-10H,(H2,26,27,31)
InChIKeyJTPCGLNMYYXZKH-UHFFFAOYSA-N
XLogP5.73
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 155567671) is 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc2nc(-c3ccc(F)c(Cl)c3)nn2c1.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is JTPCGLNMYYXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5O2/c21-15-9-11(1-7-16(15)22)18-28-17-8-4-13(10-30(17)29-18)27-19(31)26-12-2-5-14(6-3-12)32-20(23,24)25/h1-10H,(H2,26,27,31).
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 465.79 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 155567671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).