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

C18H14ClN5OS — CID 136949765

IUPAC8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccnc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5OS/c1-11-15(13-4-6-14(19)7-5-13)16-21-17(22-18(25)24(16)23-11)26-10-12-3-2-8-20-9-12/h2-9H,10H2,1H3,(H,21,22,25)
InChIKeyUADKXZRWKQOYFW-UHFFFAOYSA-N
MW383.86 g/mol
LogP3.73
Rot. Bonds4

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

8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949765) has the molecular formula C18H14ClN5OS and a molecular weight of 383.86 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949765
Molecular FormulaC18H14ClN5OS
Molecular Weight383.86 g/mol
Exact Mass383.06
IUPAC Name8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccnc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5OS/c1-11-15(13-4-6-14(19)7-5-13)16-21-17(22-18(25)24(16)23-11)26-10-12-3-2-8-20-9-12/h2-9H,10H2,1H3,(H,21,22,25)
InChIKeyUADKXZRWKQOYFW-UHFFFAOYSA-N
XLogP3.73
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949765) is 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3cccnc3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is UADKXZRWKQOYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS/c1-11-15(13-4-6-14(19)7-5-13)16-21-17(22-18(25)24(16)23-11)26-10-12-3-2-8-20-9-12/h2-9H,10H2,1H3,(H,21,22,25).
What are the key properties of 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 383.86 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).