N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C21H18ClN7O3S — CID 27564261

IUPACN'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c2ccccc2c1=O
InChIInChI=1S/C21H18ClN7O3S/c1-2-29-20(32)15-6-4-3-5-14(15)17(27-29)19(31)25-23-16(30)11-28-18(24-26-21(28)33)12-7-9-13(22)10-8-12/h3-10H,2,11H2,1H3,(H,23,30)(H,25,31)(H,26,33)
InChIKeyDKNYIBZKGPEMEK-UHFFFAOYSA-N
MW483.94 g/mol
LogP2.45
Rot. Bonds5

About N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 27564261) has the molecular formula C21H18ClN7O3S and a molecular weight of 483.94 g/mol. Its IUPAC name is N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID27564261
Molecular FormulaC21H18ClN7O3S
Molecular Weight483.94 g/mol
Exact Mass483.09
IUPAC NameN'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c2ccccc2c1=O
InChIInChI=1S/C21H18ClN7O3S/c1-2-29-20(32)15-6-4-3-5-14(15)17(27-29)19(31)25-23-16(30)11-28-18(24-26-21(28)33)12-7-9-13(22)10-8-12/h3-10H,2,11H2,1H3,(H,23,30)(H,25,31)(H,26,33)
InChIKeyDKNYIBZKGPEMEK-UHFFFAOYSA-N
XLogP2.45
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide with MolForge

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

Launch Full Analysis

Related Compounds

N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
CID 27698436
4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide
CID 27679142
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
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806038
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 4806034
3-methyl-N'-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1-benzofuran-2-carbohydrazide
CID 27685707
N'-(4-chloro-2-iodobenzoyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 39704558
N'-[2-(2-chloro-6-fluorophenyl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979948
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55436154

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 27564261) is N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)c2ccccc2c1=O.
What is the InChIKey of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is DKNYIBZKGPEMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O3S/c1-2-29-20(32)15-6-4-3-5-14(15)17(27-29)19(31)25-23-16(30)11-28-18(24-26-21(28)33)12-7-9-13(22)10-8-12/h3-10H,2,11H2,1H3,(H,23,30)(H,25,31)(H,26,33).
What are the key properties of N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 483.94 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 27564261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).