6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C16H15ClN6O2 — CID 139829550

IUPAC6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=c1[nH]c2nc(N=CN3CCOCC3)nn2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN6O2/c17-12-3-1-11(2-4-12)13-9-23-16(19-14(13)24)20-15(21-23)18-10-22-5-7-25-8-6-22/h1-4,9-10H,5-8H2,(H,19,20,21,24)
InChIKeyJOEKFLUYLDDWET-UHFFFAOYSA-N
MW358.79 g/mol
LogP1.73
Rot. Bonds3

About 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 139829550) has the molecular formula C16H15ClN6O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID139829550
Molecular FormulaC16H15ClN6O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC Name6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=c1[nH]c2nc(N=CN3CCOCC3)nn2cc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN6O2/c17-12-3-1-11(2-4-12)13-9-23-16(19-14(13)24)20-15(21-23)18-10-22-5-7-25-8-6-22/h1-4,9-10H,5-8H2,(H,19,20,21,24)
InChIKeyJOEKFLUYLDDWET-UHFFFAOYSA-N
XLogP1.73
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 139829550) is 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=c1[nH]c2nc(N=CN3CCOCC3)nn2cc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is JOEKFLUYLDDWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2/c17-12-3-1-11(2-4-12)13-9-23-16(19-14(13)24)20-15(21-23)18-10-22-5-7-25-8-6-22/h1-4,9-10H,5-8H2,(H,19,20,21,24).
What are the key properties of 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 358.79 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(morpholin-4-ylmethylideneamino)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 139829550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).