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

C20H16ClN5O3 — CID 1236180

IUPACethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(Nc3ccccc3)cc(=O)n12
InChIInChI=1S/C20H16ClN5O3/c1-2-29-19(28)18-24-26(15-10-8-13(21)9-11-15)20-23-16(12-17(27)25(18)20)22-14-6-4-3-5-7-14/h3-12,22H,2H2,1H3
InChIKeyNHJUNUNJODGVLH-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.45
Rot. Bonds5

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

ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (PubChem CID 1236180) has the molecular formula C20H16ClN5O3 and a molecular weight of 409.83 g/mol. Its IUPAC name is ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
PubChem CID1236180
Molecular FormulaC20H16ClN5O3
Molecular Weight409.83 g/mol
Exact Mass409.09
IUPAC Nameethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(Nc3ccccc3)cc(=O)n12
InChIInChI=1S/C20H16ClN5O3/c1-2-29-19(28)18-24-26(15-10-8-13(21)9-11-15)20-23-16(12-17(27)25(18)20)22-14-6-4-3-5-7-14/h3-12,22H,2H2,1H3
InChIKeyNHJUNUNJODGVLH-UHFFFAOYSA-N
XLogP3.45
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate (CID 1236180) is ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2nc(Nc3ccccc3)cc(=O)n12.
What is the InChIKey of ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
The InChIKey is NHJUNUNJODGVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3/c1-2-29-19(28)18-24-26(15-10-8-13(21)9-11-15)20-23-16(12-17(27)25(18)20)22-14-6-4-3-5-7-14/h3-12,22H,2H2,1H3.
What are the key properties of ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate?
ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate has a molecular weight of 409.83 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-anilino-1-(4-chlorophenyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 1236180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).