ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

C22H17N5O3 — CID 980025

IUPACethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12
InChIInChI=1S/C22H17N5O3/c1-3-30-21(29)19-25-27(16-11-7-8-14(2)12-16)22-24-18(15-9-5-4-6-10-15)17(13-23)20(28)26(19)22/h4-12H,3H2,1-2H3
InChIKeyCJSSZZHQFWDNMM-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.90
Rot. Bonds4

About ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate

ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (PubChem CID 980025) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
PubChem CID980025
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Nameethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12
InChIInChI=1S/C22H17N5O3/c1-3-30-21(29)19-25-27(16-11-7-8-14(2)12-16)22-24-18(15-9-5-4-6-10-15)17(13-23)20(28)26(19)22/h4-12H,3H2,1-2H3
InChIKeyCJSSZZHQFWDNMM-UHFFFAOYSA-N
XLogP2.90
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (CID 980025) is ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12.
What is the InChIKey of ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The InChIKey is CJSSZZHQFWDNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-3-30-21(29)19-25-27(16-11-7-8-14(2)12-16)22-24-18(15-9-5-4-6-10-15)17(13-23)20(28)26(19)22/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-1-(3-methylphenyl)-5-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 980025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).