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

C18H12Cl2N4OS — CID 136949568

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)c(Cl)c2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C18H12Cl2N4OS/c19-14-7-6-11(8-15(14)20)10-26-17-22-16-13(12-4-2-1-3-5-12)9-21-24(16)18(25)23-17/h1-9H,10H2,(H,22,23,25)
InChIKeyOCDQKLMZLDQFCB-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.68
Rot. Bonds4

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949568) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949568
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)c(Cl)c2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C18H12Cl2N4OS/c19-14-7-6-11(8-15(14)20)10-26-17-22-16-13(12-4-2-1-3-5-12)9-21-24(16)18(25)23-17/h1-9H,10H2,(H,22,23,25)
InChIKeyOCDQKLMZLDQFCB-UHFFFAOYSA-N
XLogP4.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949568) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2ccc(Cl)c(Cl)c2)nc2c(-c3ccccc3)cnn12.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is OCDQKLMZLDQFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c19-14-7-6-11(8-15(14)20)10-26-17-22-16-13(12-4-2-1-3-5-12)9-21-24(16)18(25)23-17/h1-9H,10H2,(H,22,23,25).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 403.29 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).