4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide

C21H27N7O3S — CID 27679142

IUPAC4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)Cn2c(CCC)n[nH]c2=S)c2ccccc2c1=O
InChIInChI=1S/C21H27N7O3S/c1-3-5-8-12-28-20(31)15-11-7-6-10-14(15)18(26-28)19(30)24-23-17(29)13-27-16(9-4-2)22-25-21(27)32/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)
InChIKeyBAFCTBPAICZPJS-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.25
Rot. Bonds9

About 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide

4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide (PubChem CID 27679142) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide
PubChem CID27679142
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)Cn2c(CCC)n[nH]c2=S)c2ccccc2c1=O
InChIInChI=1S/C21H27N7O3S/c1-3-5-8-12-28-20(31)15-11-7-6-10-14(15)18(26-28)19(30)24-23-17(29)13-27-16(9-4-2)22-25-21(27)32/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,32)
InChIKeyBAFCTBPAICZPJS-UHFFFAOYSA-N
XLogP2.25
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.25
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 25373374
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27564261
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341
4-oxo-3-pentyl-N'-(3-pyridin-2-ylpropanoyl)phthalazine-1-carbohydrazide
CID 60599880
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
N'-[4-(4-chlorophenyl)butanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55788932
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide?
The IUPAC name of 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide (CID 27679142) is 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide.
What is the SMILES notation for 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide?
The canonical SMILES for 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)Cn2c(CCC)n[nH]c2=S)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide?
The InChIKey is BAFCTBPAICZPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-3-5-8-12-28-20(31)15-11-7-6-10-14(15)18(26-28)19(30)24-23-17(29)13-27-16(9-4-2)22-25-21(27)32/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,23,29)(H,24,30)(H,25,32).
What are the key properties of 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide?
4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide has a molecular weight of 457.56 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N'-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]phthalazine-1-carbohydrazide is sourced from PubChem (CID 27679142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).