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

C22H19N5O3 — CID 155567004

IUPAC1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCOc1cccc(-c2nc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cn3n2)c1
InChIInChI=1S/C22H19N5O3/c1-14(28)15-5-3-7-17(11-15)23-22(29)24-18-9-10-20-25-21(26-27(20)13-18)16-6-4-8-19(12-16)30-2/h3-13H,1-2H3,(H2,23,24,29)
InChIKeyROZQPCUEOSQLFX-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.25
Rot. Bonds5

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

1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 155567004) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID155567004
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESCOc1cccc(-c2nc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cn3n2)c1
InChIInChI=1S/C22H19N5O3/c1-14(28)15-5-3-7-17(11-15)23-22(29)24-18-9-10-20-25-21(26-27(20)13-18)16-6-4-8-19(12-16)30-2/h3-13H,1-2H3,(H2,23,24,29)
InChIKeyROZQPCUEOSQLFX-UHFFFAOYSA-N
XLogP4.25
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 155567004) is 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is COc1cccc(-c2nc3ccc(NC(=O)Nc4cccc(C(C)=O)c4)cn3n2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is ROZQPCUEOSQLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14(28)15-5-3-7-17(11-15)23-22(29)24-18-9-10-20-25-21(26-27(20)13-18)16-6-4-8-19(12-16)30-2/h3-13H,1-2H3,(H2,23,24,29).
What are the key properties of 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 401.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 155567004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).