2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H15ClN4OS — CID 136949597

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2cnn3c(=O)[nH]c(SCc4cccc(Cl)c4)nc23)cc1
InChIInChI=1S/C19H15ClN4OS/c1-12-5-7-14(8-6-12)16-10-21-24-17(16)22-18(23-19(24)25)26-11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3,(H,22,23,25)
InChIKeyQSPMTNAWBICJCG-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.34
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949597) has the molecular formula C19H15ClN4OS and a molecular weight of 382.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949597
Molecular FormulaC19H15ClN4OS
Molecular Weight382.88 g/mol
Exact Mass382.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2cnn3c(=O)[nH]c(SCc4cccc(Cl)c4)nc23)cc1
InChIInChI=1S/C19H15ClN4OS/c1-12-5-7-14(8-6-12)16-10-21-24-17(16)22-18(23-19(24)25)26-11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3,(H,22,23,25)
InChIKeyQSPMTNAWBICJCG-UHFFFAOYSA-N
XLogP4.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949593
8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949590
2-[(2,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949599
2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949568
8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656075
6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637615
8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656103
8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949765
8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949773
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680
1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656097

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949597) is 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1ccc(-c2cnn3c(=O)[nH]c(SCc4cccc(Cl)c4)nc23)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is QSPMTNAWBICJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4OS/c1-12-5-7-14(8-6-12)16-10-21-24-17(16)22-18(23-19(24)25)26-11-13-3-2-4-15(20)9-13/h2-10H,11H2,1H3,(H,22,23,25).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 382.88 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).