3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C17H10ClFN4OS — CID 11234127

IUPAC3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccc(Cl)cc2)nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C17H10ClFN4OS/c18-12-5-1-10(2-6-12)9-14-16(24)23-17(21-20-14)25-15(22-23)11-3-7-13(19)8-4-11/h1-8H,9H2
InChIKeyZOROFAIJHBTLNB-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.60
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 11234127) has the molecular formula C17H10ClFN4OS and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID11234127
Molecular FormulaC17H10ClFN4OS
Molecular Weight372.81 g/mol
Exact Mass372.02
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(Cc2ccc(Cl)cc2)nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C17H10ClFN4OS/c18-12-5-1-10(2-6-12)9-14-16(24)23-17(21-20-14)25-15(22-23)11-3-7-13(19)8-4-11/h1-8H,9H2
InChIKeyZOROFAIJHBTLNB-UHFFFAOYSA-N
XLogP3.60
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 25239889
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CID 123548618
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 11234127) is 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=c1c(Cc2ccc(Cl)cc2)nnc2sc(-c3ccc(F)cc3)nn12.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ZOROFAIJHBTLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN4OS/c18-12-5-1-10(2-6-12)9-14-16(24)23-17(21-20-14)25-15(22-23)11-3-7-13(19)8-4-11/h1-8H,9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 372.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(4-fluorophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 11234127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).