N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide

C19H19ClN8O — CID 143576911

IUPACN-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide
SMILESC/C(=N\C(CN1CCCn2c(-c3cncnc3)nnc21)=N/O)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN8O/c1-13(14-4-2-5-16(20)8-14)23-17(26-29)11-27-6-3-7-28-18(24-25-19(27)28)15-9-21-12-22-10-15/h2,4-5,8-10,12,29H,3,6-7,11H2,1H3/b23-13+,26-17-
InChIKeyDGZWBBZQIVZHRZ-MGBXHXQSSA-N
MW410.87 g/mol
LogP2.90
Rot. Bonds4

About N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide

N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide (PubChem CID 143576911) has the molecular formula C19H19ClN8O and a molecular weight of 410.87 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide
PubChem CID143576911
Molecular FormulaC19H19ClN8O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC NameN-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide
SMILESC/C(=N\C(CN1CCCn2c(-c3cncnc3)nnc21)=N/O)c1cccc(Cl)c1
InChIInChI=1S/C19H19ClN8O/c1-13(14-4-2-5-16(20)8-14)23-17(26-29)11-27-6-3-7-28-18(24-25-19(27)28)15-9-21-12-22-10-15/h2,4-5,8-10,12,29H,3,6-7,11H2,1H3/b23-13+,26-17-
InChIKeyDGZWBBZQIVZHRZ-MGBXHXQSSA-N
XLogP2.90
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide (CID 143576911) is N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide is C/C(=N\C(CN1CCCn2c(-c3cncnc3)nnc21)=N/O)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide?
The InChIKey is DGZWBBZQIVZHRZ-MGBXHXQSSA-N. The full InChI is InChI=1S/C19H19ClN8O/c1-13(14-4-2-5-16(20)8-14)23-17(26-29)11-27-6-3-7-28-18(24-25-19(27)28)15-9-21-12-22-10-15/h2,4-5,8-10,12,29H,3,6-7,11H2,1H3/b23-13+,26-17-.
What are the key properties of N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide?
N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide has a molecular weight of 410.87 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethylidene]-N'-hydroxy-2-(3-pyrimidin-5-yl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl)ethanimidamide is sourced from PubChem (CID 143576911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).