7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H15N5O3S — CID 136949681

IUPAC7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1
InChIInChI=1S/C19H15N5O3S/c1-12-16(14-5-3-2-4-6-14)17-20-18(21-19(25)23(17)22-12)28-11-13-7-9-15(10-8-13)24(26)27/h2-10H,11H2,1H3,(H,20,21,25)
InChIKeyYKMQYKFCZBKHFQ-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.59
Rot. Bonds5

About 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949681) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949681
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1
InChIInChI=1S/C19H15N5O3S/c1-12-16(14-5-3-2-4-6-14)17-20-18(21-19(25)23(17)22-12)28-11-13-7-9-15(10-8-13)24(26)27/h2-10H,11H2,1H3,(H,20,21,25)
InChIKeyYKMQYKFCZBKHFQ-UHFFFAOYSA-N
XLogP3.59
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680
7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949687
2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949694
8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949761
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949713
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
[(Z)-3-imino-4-[(7-methyl-4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanyl]but-1-enyl]-methylazanium
CID 171806695
8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949785
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
8-(4-chlorophenyl)-7-methyl-2-(1-phenylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949750
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949681) is 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1.
What is the InChIKey of 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is YKMQYKFCZBKHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-12-16(14-5-3-2-4-6-14)17-20-18(21-19(25)23(17)22-12)28-11-13-7-9-15(10-8-13)24(26)27/h2-10H,11H2,1H3,(H,20,21,25).
What are the key properties of 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 393.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).