N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

C24H24ClN7O3 — CID 55880429

IUPACN'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2c1=O
InChIInChI=1S/C24H24ClN7O3/c1-3-4-7-13-31-24(35)19-12-6-5-11-18(19)21(29-31)23(34)28-27-22(33)20-15(2)32(30-26-20)17-10-8-9-16(25)14-17/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyBVSTWZUWHQKMGE-UHFFFAOYSA-N
MW493.96 g/mol
LogP3.20
Rot. Bonds7

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

N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 55880429) has the molecular formula C24H24ClN7O3 and a molecular weight of 493.96 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID55880429
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC NameN'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2c1=O
InChIInChI=1S/C24H24ClN7O3/c1-3-4-7-13-31-24(35)19-12-6-5-11-18(19)21(29-31)23(34)28-27-22(33)20-15(2)32(30-26-20)17-10-8-9-16(25)14-17/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyBVSTWZUWHQKMGE-UHFFFAOYSA-N
XLogP3.20
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 55883783
3-butyl-N'-(3-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2513605
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
2-butyl-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 9146689
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
N'-[3-(2,3-dichlorophenoxy)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788848
N-(2-chloro-4-methylphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 2572654

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 55880429) is N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)c2nnn(-c3cccc(Cl)c3)c2C)c2ccccc2c1=O.
What is the InChIKey of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is BVSTWZUWHQKMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O3/c1-3-4-7-13-31-24(35)19-12-6-5-11-18(19)21(29-31)23(34)28-27-22(33)20-15(2)32(30-26-20)17-10-8-9-16(25)14-17/h5-6,8-12,14H,3-4,7,13H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 493.96 g/mol, XLogP of 3.20, 7 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]-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55880429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).