N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C21H18ClN7O3 — CID 55883783

IUPACN'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2c1=O
InChIInChI=1S/C21H18ClN7O3/c1-3-28-21(32)16-10-5-4-9-15(16)18(26-28)20(31)25-24-19(30)17-12(2)29(27-23-17)14-8-6-7-13(22)11-14/h4-11H,3H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyGLNASAHJOONWSD-UHFFFAOYSA-N
MW451.87 g/mol
LogP2.03
Rot. Bonds4

About N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 55883783) has the molecular formula C21H18ClN7O3 and a molecular weight of 451.87 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID55883783
Molecular FormulaC21H18ClN7O3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC NameN'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2c1=O
InChIInChI=1S/C21H18ClN7O3/c1-3-28-21(32)16-10-5-4-9-15(16)18(26-28)20(31)25-24-19(30)17-12(2)29(27-23-17)14-8-6-7-13(22)11-14/h4-11H,3H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyGLNASAHJOONWSD-UHFFFAOYSA-N
XLogP2.03
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55880429
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558
2-(3-chlorophenyl)-N'-(3-ethyl-4-oxophthalazine-1-carbonyl)-4-methyl-1,3-thiazole-5-carbohydrazide
CID 26771539
N'-[2-(2,4-dichlorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806048
N'-[3-(2,4-dichlorophenyl)propanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46577629
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806038
N'-(2-chloropyridine-4-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 34654446
N'-(2,5-dichlorophenyl)sulfonyl-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2080680
N'-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563575
N'-(3,5-dimethoxybenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 2674005
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806034

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 55883783) is N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2c1=O.
What is the InChIKey of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is GLNASAHJOONWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O3/c1-3-28-21(32)16-10-5-4-9-15(16)18(26-28)20(31)25-24-19(30)17-12(2)29(27-23-17)14-8-6-7-13(22)11-14/h4-11H,3H2,1-2H3,(H,24,30)(H,25,31).
What are the key properties of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 451.87 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 55883783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).