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

C20H14ClF3N4OS — CID 136949761

IUPAC8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc(C(F)(F)F)cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N4OS/c1-11-16(13-4-8-15(21)9-5-13)17-25-18(26-19(29)28(17)27-11)30-10-12-2-6-14(7-3-12)20(22,23)24/h2-9H,10H2,1H3,(H,25,26,29)
InChIKeyHLUCXGBYRTWEQV-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.36
Rot. Bonds4

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

8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949761) has the molecular formula C20H14ClF3N4OS and a molecular weight of 450.87 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949761
Molecular FormulaC20H14ClF3N4OS
Molecular Weight450.87 g/mol
Exact Mass450.05
IUPAC Name8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc(C(F)(F)F)cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N4OS/c1-11-16(13-4-8-15(21)9-5-13)17-25-18(26-19(29)28(17)27-11)30-10-12-2-6-14(7-3-12)20(22,23)24/h2-9H,10H2,1H3,(H,25,26,29)
InChIKeyHLUCXGBYRTWEQV-UHFFFAOYSA-N
XLogP5.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949761) is 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3ccc(C(F)(F)F)cc3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is HLUCXGBYRTWEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS/c1-11-16(13-4-8-15(21)9-5-13)17-25-18(26-19(29)28(17)27-11)30-10-12-2-6-14(7-3-12)20(22,23)24/h2-9H,10H2,1H3,(H,25,26,29).
What are the key properties of 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 450.87 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).