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

C12H10FN5OS — CID 82554875

IUPAC7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNCc1nn2c(=O)c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C12H10FN5OS/c13-8-3-1-7(2-4-8)5-9-11(19)18-12(16-15-9)20-10(6-14)17-18/h1-4H,5-6,14H2
InChIKeyMMXKKMLVPROHDS-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.73
Rot. Bonds3

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

7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554875) has the molecular formula C12H10FN5OS and a molecular weight of 291.31 g/mol. Its IUPAC name is 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554875
Molecular FormulaC12H10FN5OS
Molecular Weight291.31 g/mol
Exact Mass291.06
IUPAC Name7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNCc1nn2c(=O)c(Cc3ccc(F)cc3)nnc2s1
InChIInChI=1S/C12H10FN5OS/c13-8-3-1-7(2-4-8)5-9-11(19)18-12(16-15-9)20-10(6-14)17-18/h1-4H,5-6,14H2
InChIKeyMMXKKMLVPROHDS-UHFFFAOYSA-N
XLogP0.73
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554875) is 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is NCc1nn2c(=O)c(Cc3ccc(F)cc3)nnc2s1.
What is the InChIKey of 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is MMXKKMLVPROHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5OS/c13-8-3-1-7(2-4-8)5-9-11(19)18-12(16-15-9)20-10(6-14)17-18/h1-4H,5-6,14H2.
What are the key properties of 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 291.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-3-[(4-fluorophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).