N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide

C21H19N7O4S — CID 4850374

IUPACN'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCOc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H19N7O4S/c1-12-22-27-21(28(12)15-9-5-6-10-16(15)32-2)33-11-17(29)23-26-20(31)18-13-7-3-4-8-14(13)19(30)25-24-18/h3-10H,11H2,1-2H3,(H,23,29)(H,25,30)(H,26,31)
InChIKeyHQJZCFJKQRENIK-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.37
Rot. Bonds6

About N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide

N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 4850374) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID4850374
Molecular FormulaC21H19N7O4S
Molecular Weight465.50 g/mol
Exact Mass465.12
IUPAC NameN'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCOc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H19N7O4S/c1-12-22-27-21(28(12)15-9-5-6-10-16(15)32-2)33-11-17(29)23-26-20(31)18-13-7-3-4-8-14(13)19(30)25-24-18/h3-10H,11H2,1-2H3,(H,23,29)(H,25,30)(H,26,31)
InChIKeyHQJZCFJKQRENIK-UHFFFAOYSA-N
XLogP1.37
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170107
N-(3-chloro-4-methylphenyl)-2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1157473
N'-(4-methoxy-1-phenylpyrazole-3-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 24514493
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 35677956
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2557287
N-cyclopropyl-2-[4-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]acetamide
CID 25355654
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 42734330
4-methoxy-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]benzenesulfonamide
CID 18164851
N-benzyl-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2544085
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907326
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide (CID 4850374) is N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide is COc1ccccc1-n1c(C)nnc1SCC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is HQJZCFJKQRENIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4S/c1-12-22-27-21(28(12)15-9-5-6-10-16(15)32-2)33-11-17(29)23-26-20(31)18-13-7-3-4-8-14(13)19(30)25-24-18/h3-10H,11H2,1-2H3,(H,23,29)(H,25,30)(H,26,31).
What are the key properties of N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 465.50 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 4850374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).