2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C20H18N4OS — CID 50786662

IUPAC2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccccc4C)n3n2)cc1
InChIInChI=1S/C20H18N4OS/c1-13-7-9-15(10-8-13)17-11-18-19(25)21-22-20(24(18)23-17)26-12-16-6-4-3-5-14(16)2/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyIAGAOMUKKRLJBC-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.99
Rot. Bonds4

About 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50786662) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID50786662
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccccc4C)n3n2)cc1
InChIInChI=1S/C20H18N4OS/c1-13-7-9-15(10-8-13)17-11-18-19(25)21-22-20(24(18)23-17)26-12-16-6-4-3-5-14(16)2/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyIAGAOMUKKRLJBC-UHFFFAOYSA-N
XLogP3.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 50786712
7-benzylsulfanyl-2-(4-ethoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786576
N-(2-ethyl-6-methylphenyl)-2-[[2-(4-ethylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771867
2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786781
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771608
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetonitrile
CID 50786684
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771589
N-(3,4-dimethylphenyl)-2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetamide
CID 50771784
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771662
2-[[2-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 50771545
2-(4-ethylphenyl)-7-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50771832
2-(4-ethylphenyl)-7-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50772062

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50786662) is 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4ccccc4C)n3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is IAGAOMUKKRLJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-7-9-15(10-8-13)17-11-18-19(25)21-22-20(24(18)23-17)26-12-16-6-4-3-5-14(16)2/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 362.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50786662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).