4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one

C20H19N5OS — CID 564095

IUPAC4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCc1ccccc1
InChIInChI=1S/C20H19N5OS/c1-24-18(21-22-20(24)27-13-14-8-4-3-5-9-14)12-17-15-10-6-7-11-16(15)19(26)25(2)23-17/h3-11H,12-13H2,1-2H3
InChIKeyBZUVUEKKXGQVLS-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.95
Rot. Bonds5

About 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one

4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one (PubChem CID 564095) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one
PubChem CID564095
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCc1ccccc1
InChIInChI=1S/C20H19N5OS/c1-24-18(21-22-20(24)27-13-14-8-4-3-5-9-14)12-17-15-10-6-7-11-16(15)19(26)25(2)23-17/h3-11H,12-13H2,1-2H3
InChIKeyBZUVUEKKXGQVLS-UHFFFAOYSA-N
XLogP2.95
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one with MolForge

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Related Compounds

methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 118540691
4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one
CID 155564958
4-ethyl-2-methylphthalazin-1-one
CID 58923354
4-(aminomethyl)-2-methylphthalazin-1-one
CID 589800
4-benzyl-2,6-dimethylphthalazin-1-one
CID 15959130
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 1304543
4-[(3,4-dichlorophenyl)methyl]-2-methylphthalazin-1-one
CID 15959114
4-benzyl-6,7-dichloro-2-methylphthalazin-1-one
CID 15959100
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 1206532
N-benzyl-2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150613
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole
CID 864195
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1-phenylmethanesulfonamide
CID 71779496

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one (CID 564095) is 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCc1ccccc1.
What is the InChIKey of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one?
The InChIKey is BZUVUEKKXGQVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-24-18(21-22-20(24)27-13-14-8-4-3-5-9-14)12-17-15-10-6-7-11-16(15)19(26)25(2)23-17/h3-11H,12-13H2,1-2H3.
What are the key properties of 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one?
4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one has a molecular weight of 377.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 564095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).