2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H18ClFN4O2S — CID 171807103

IUPAC2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SC/C=C/Cl)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C19H18ClFN4O2S/c20-9-3-11-28-18-22-17-15(12-5-7-13(21)8-6-12)16(14-4-1-2-10-27-14)24-25(17)19(26)23-18/h3,5-9,14H,1-2,4,10-11H2,(H,22,23,26)/b9-3+
InChIKeyLBLNYODBJKJOFB-YCRREMRBSA-N
MW420.90 g/mol
LogP4.31
Rot. Bonds5

About 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807103) has the molecular formula C19H18ClFN4O2S and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807103
Molecular FormulaC19H18ClFN4O2S
Molecular Weight420.90 g/mol
Exact Mass420.08
IUPAC Name2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SC/C=C/Cl)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12
InChIInChI=1S/C19H18ClFN4O2S/c20-9-3-11-28-18-22-17-15(12-5-7-13(21)8-6-12)16(14-4-1-2-10-27-14)24-25(17)19(26)23-18/h3,5-9,14H,1-2,4,10-11H2,(H,22,23,26)/b9-3+
InChIKeyLBLNYODBJKJOFB-YCRREMRBSA-N
XLogP4.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807103) is 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SC/C=C/Cl)nc2c(-c3ccc(F)cc3)c(C3CCCCO3)nn12.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is LBLNYODBJKJOFB-YCRREMRBSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S/c20-9-3-11-28-18-22-17-15(12-5-7-13(21)8-6-12)16(14-4-1-2-10-27-14)24-25(17)19(26)23-18/h3,5-9,14H,1-2,4,10-11H2,(H,22,23,26)/b9-3+.
What are the key properties of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 420.90 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enyl]sulfanyl-8-(4-fluorophenyl)-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).