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

C20H15ClFN5O2 — CID 155561433

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCOc1ccc(-c2nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cn3n2)cc1
InChIInChI=1S/C20H15ClFN5O2/c1-29-15-6-2-12(3-7-15)19-25-18-9-5-14(11-27(18)26-19)24-20(28)23-13-4-8-17(22)16(21)10-13/h2-11H,1H3,(H2,23,24,28)
InChIKeyICQWOWVMIVXSQF-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.84
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 155561433) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID155561433
Molecular FormulaC20H15ClFN5O2
Molecular Weight411.82 g/mol
Exact Mass411.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCOc1ccc(-c2nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cn3n2)cc1
InChIInChI=1S/C20H15ClFN5O2/c1-29-15-6-2-12(3-7-15)19-25-18-9-5-14(11-27(18)26-19)24-20(28)23-13-4-8-17(22)16(21)10-13/h2-11H,1H3,(H2,23,24,28)
InChIKeyICQWOWVMIVXSQF-UHFFFAOYSA-N
XLogP4.84
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 155561433) is 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is COc1ccc(-c2nc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cn3n2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is ICQWOWVMIVXSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c1-29-15-6-2-12(3-7-15)19-25-18-9-5-14(11-27(18)26-19)24-20(28)23-13-4-8-17(22)16(21)10-13/h2-11H,1H3,(H2,23,24,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 411.82 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 155561433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).