3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C20H15FN6S — CID 127045104

IUPAC3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N=C1c1ccccc1
InChIInChI=1S/C20H15FN6S/c1-12-18(14-5-3-2-4-6-14)26-27-19(24-25-20(27)28-12)17-11-16(22-23-17)13-7-9-15(21)10-8-13/h2-12H,1H3,(H,22,23)
InChIKeyFZNDXSOXXZDUFL-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.22
Rot. Bonds3

About 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127045104) has the molecular formula C20H15FN6S and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127045104
Molecular FormulaC20H15FN6S
Molecular Weight390.45 g/mol
Exact Mass390.11
IUPAC Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC1Sc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N=C1c1ccccc1
InChIInChI=1S/C20H15FN6S/c1-12-18(14-5-3-2-4-6-14)26-27-19(24-25-20(27)28-12)17-11-16(22-23-17)13-7-9-15(21)10-8-13/h2-12H,1H3,(H,22,23)
InChIKeyFZNDXSOXXZDUFL-UHFFFAOYSA-N
XLogP4.22
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127045104) is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC1Sc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N=C1c1ccccc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is FZNDXSOXXZDUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6S/c1-12-18(14-5-3-2-4-6-14)26-27-19(24-25-20(27)28-12)17-11-16(22-23-17)13-7-9-15(21)10-8-13/h2-12H,1H3,(H,22,23).
What are the key properties of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 390.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-7-methyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127045104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).