2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

C18H12Cl3N5O2 — CID 3444039

IUPAC2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(NC(=O)c3ccc(Cl)cc3Cl)nc2N1
InChIInChI=1S/C18H12Cl3N5O2/c19-10-3-1-9(2-4-10)14-8-15(27)22-18-24-17(25-26(14)18)23-16(28)12-6-5-11(20)7-13(12)21/h1-7,14H,8H2,(H2,22,23,24,25,27,28)
InChIKeyXQMHZDSNHJQEEW-UHFFFAOYSA-N
MW436.69 g/mol
LogP4.42
Rot. Bonds3

About 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 3444039) has the molecular formula C18H12Cl3N5O2 and a molecular weight of 436.69 g/mol. Its IUPAC name is 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
PubChem CID3444039
Molecular FormulaC18H12Cl3N5O2
Molecular Weight436.69 g/mol
Exact Mass435.01
IUPAC Name2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(NC(=O)c3ccc(Cl)cc3Cl)nc2N1
InChIInChI=1S/C18H12Cl3N5O2/c19-10-3-1-9(2-4-10)14-8-15(27)22-18-24-17(25-26(14)18)23-16(28)12-6-5-11(20)7-13(12)21/h1-7,14H,8H2,(H2,22,23,24,25,27,28)
InChIKeyXQMHZDSNHJQEEW-UHFFFAOYSA-N
XLogP4.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.69
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 3444039) is 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is O=C1CC(c2ccc(Cl)cc2)n2nc(NC(=O)c3ccc(Cl)cc3Cl)nc2N1.
What is the InChIKey of 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
The InChIKey is XQMHZDSNHJQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3N5O2/c19-10-3-1-9(2-4-10)14-8-15(27)22-18-24-17(25-26(14)18)23-16(28)12-6-5-11(20)7-13(12)21/h1-7,14H,8H2,(H2,22,23,24,25,27,28).
What are the key properties of 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?
2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 436.69 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 3444039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).