3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H17FN4O2S — CID 7385687

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1OC
InChIInChI=1S/C19H17FN4O2S/c1-25-16-8-3-12(9-17(16)26-2)10-18-21-22-19-24(18)23-15(11-27-19)13-4-6-14(20)7-5-13/h3-9H,10-11H2,1-2H3
InChIKeyRVPGHQNQTSJIIT-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.38
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 7385687) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID7385687
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(Cc2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1OC
InChIInChI=1S/C19H17FN4O2S/c1-25-16-8-3-12(9-17(16)26-2)10-18-21-22-19-24(18)23-15(11-27-19)13-4-6-14(20)7-5-13/h3-9H,10-11H2,1-2H3
InChIKeyRVPGHQNQTSJIIT-UHFFFAOYSA-N
XLogP3.38
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 7385687) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(Cc2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is RVPGHQNQTSJIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-25-16-8-3-12(9-17(16)26-2)10-18-21-22-19-24(18)23-15(11-27-19)13-4-6-14(20)7-5-13/h3-9H,10-11H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 384.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 7385687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).