ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

C21H19N5O4 — CID 1234444

IUPACethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(Nc3ccccc3)cc(=O)n12
InChIInChI=1S/C21H19N5O4/c1-3-30-20(28)19-24-26(15-10-7-11-16(12-15)29-2)21-23-17(13-18(27)25(19)21)22-14-8-5-4-6-9-14/h4-13,22H,3H2,1-2H3
InChIKeyQFSITNJUDOKMOL-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.81
Rot. Bonds6

About ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (PubChem CID 1234444) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
PubChem CID1234444
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Nameethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(Nc3ccccc3)cc(=O)n12
InChIInChI=1S/C21H19N5O4/c1-3-30-20(28)19-24-26(15-10-7-11-16(12-15)29-2)21-23-17(13-18(27)25(19)21)22-14-8-5-4-6-9-14/h4-13,22H,3H2,1-2H3
InChIKeyQFSITNJUDOKMOL-UHFFFAOYSA-N
XLogP2.81
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-methyl-5-oxo-1-phenyl-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
CID 1234430
ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
CID 980025
1-(3-methoxyphenyl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976009
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
ethyl 4-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649100
ethyl 7-(3-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877149
ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methoxybenzoyl)amino]acetate
CID 9194009
(3,5-dianilinopyrazol-1-yl)-(3-methoxyphenyl)methanone
CID 121238381
ethyl 1-(3-methylphenyl)-6-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[3,4-c][1,2,4]triazine-3-carboxylate
CID 980018
N-(3-methoxyphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4849380

Frequently Asked Questions

What is the IUPAC name of ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (CID 1234444) is ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(Nc3ccccc3)cc(=O)n12.
What is the InChIKey of ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The InChIKey is QFSITNJUDOKMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-30-20(28)19-24-26(15-10-7-11-16(12-15)29-2)21-23-17(13-18(27)25(19)21)22-14-8-5-4-6-9-14/h4-13,22H,3H2,1-2H3.
What are the key properties of ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-anilino-1-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1234444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).