N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

C17H20N8O3S — CID 55913660

IUPACN'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)CCSc2nnnn2C)c2ccccc2c1=O
InChIInChI=1S/C17H20N8O3S/c1-10(2)25-16(28)12-7-5-4-6-11(12)14(21-25)15(27)19-18-13(26)8-9-29-17-20-22-23-24(17)3/h4-7,10H,8-9H2,1-3H3,(H,18,26)(H,19,27)
InChIKeyAZOPSMKNBXUYOK-UHFFFAOYSA-N
MW416.47 g/mol
LogP0.44
Rot. Bonds6

About N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (PubChem CID 55913660) has the molecular formula C17H20N8O3S and a molecular weight of 416.47 g/mol. Its IUPAC name is N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
PubChem CID55913660
Molecular FormulaC17H20N8O3S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC NameN'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)CCSc2nnnn2C)c2ccccc2c1=O
InChIInChI=1S/C17H20N8O3S/c1-10(2)25-16(28)12-7-5-4-6-11(12)14(21-25)15(27)19-18-13(26)8-9-29-17-20-22-23-24(17)3/h4-7,10H,8-9H2,1-3H3,(H,18,26)(H,19,27)
InChIKeyAZOPSMKNBXUYOK-UHFFFAOYSA-N
XLogP0.44
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862
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CID 27566475
4-oxo-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566522
4-oxo-3-propan-2-yl-N'-[3-(2,3,4-trimethoxyphenyl)propanoyl]phthalazine-1-carbohydrazide
CID 55882502
N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide
CID 27566478
N-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]naphthalene-2-carboxamide
CID 55581098
3-ethyl-4-oxo-N'-(3-phenylsulfanylpropanoyl)phthalazine-1-carbohydrazide
CID 7979969
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 35767608
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
4-oxo-N'-[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566691
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78811230
dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium
CID 8747223

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (CID 55913660) is N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is CC(C)n1nc(C(=O)NNC(=O)CCSc2nnnn2C)c2ccccc2c1=O.
What is the InChIKey of N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The InChIKey is AZOPSMKNBXUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O3S/c1-10(2)25-16(28)12-7-5-4-6-11(12)14(21-25)15(27)19-18-13(26)8-9-29-17-20-22-23-24(17)3/h4-7,10H,8-9H2,1-3H3,(H,18,26)(H,19,27).
What are the key properties of N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide has a molecular weight of 416.47 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-methyltetrazol-5-yl)sulfanylpropanoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55913660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).