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

C21H17FN6OS — CID 127044624

IUPAC3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(F)cc4)n[nH]3)SC2C)cc1
InChIInChI=1S/C21H17FN6OS/c1-12-19(14-5-9-16(29-2)10-6-14)27-28-20(25-26-21(28)30-12)18-11-17(23-24-18)13-3-7-15(22)8-4-13/h3-12H,1-2H3,(H,23,24)
InChIKeyTZGVQABFOBPYPG-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.23
Rot. Bonds4

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

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127044624) has the molecular formula C21H17FN6OS and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127044624
Molecular FormulaC21H17FN6OS
Molecular Weight420.47 g/mol
Exact Mass420.12
IUPAC Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(F)cc4)n[nH]3)SC2C)cc1
InChIInChI=1S/C21H17FN6OS/c1-12-19(14-5-9-16(29-2)10-6-14)27-28-20(25-26-21(28)30-12)18-11-17(23-24-18)13-3-7-15(22)8-4-13/h3-12H,1-2H3,(H,23,24)
InChIKeyTZGVQABFOBPYPG-UHFFFAOYSA-N
XLogP4.23
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127044624) is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-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]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(F)cc4)n[nH]3)SC2C)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is TZGVQABFOBPYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6OS/c1-12-19(14-5-9-16(29-2)10-6-14)27-28-20(25-26-21(28)30-12)18-11-17(23-24-18)13-3-7-15(22)8-4-13/h3-12H,1-2H3,(H,23,24).
What are the key properties of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 420.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127044624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).