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

C19H15ClN4OS — CID 136949680

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc(Cl)cc3)nc2c1-c1ccccc1
InChIInChI=1S/C19H15ClN4OS/c1-12-16(14-5-3-2-4-6-14)17-21-18(22-19(25)24(17)23-12)26-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,21,22,25)
InChIKeyFKEFHELPLFWBGS-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.34
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949680) has the molecular formula C19H15ClN4OS and a molecular weight of 382.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949680
Molecular FormulaC19H15ClN4OS
Molecular Weight382.88 g/mol
Exact Mass382.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc(Cl)cc3)nc2c1-c1ccccc1
InChIInChI=1S/C19H15ClN4OS/c1-12-16(14-5-3-2-4-6-14)17-21-18(22-19(25)24(17)23-12)26-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,21,22,25)
InChIKeyFKEFHELPLFWBGS-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949680) is 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3ccc(Cl)cc3)nc2c1-c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is FKEFHELPLFWBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4OS/c1-12-16(14-5-3-2-4-6-14)17-21-18(22-19(25)24(17)23-12)26-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,21,22,25).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-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-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).