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

C20H15F3N6O2 — CID 164617651

IUPAC1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc2nc(-c3ccccc3OC(F)(F)F)nn2c1
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)31-16-4-2-1-3-15(16)18-27-17-6-5-14(12-29(17)28-18)26-19(30)25-11-13-7-9-24-10-8-13/h1-10,12H,11H2,(H2,25,26,30)
InChIKeyAKTNDWRBZJVOMA-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.01
Rot. Bonds5

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

1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 164617651) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID164617651
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESO=C(NCc1ccncc1)Nc1ccc2nc(-c3ccccc3OC(F)(F)F)nn2c1
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)31-16-4-2-1-3-15(16)18-27-17-6-5-14(12-29(17)28-18)26-19(30)25-11-13-7-9-24-10-8-13/h1-10,12H,11H2,(H2,25,26,30)
InChIKeyAKTNDWRBZJVOMA-UHFFFAOYSA-N
XLogP4.01
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 164617651) is 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is O=C(NCc1ccncc1)Nc1ccc2nc(-c3ccccc3OC(F)(F)F)nn2c1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is AKTNDWRBZJVOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c21-20(22,23)31-16-4-2-1-3-15(16)18-27-17-6-5-14(12-29(17)28-18)26-19(30)25-11-13-7-9-24-10-8-13/h1-10,12H,11H2,(H2,25,26,30).
What are the key properties of 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 428.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 164617651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).