2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol

C17H14FN5O2S — CID 16737546

IUPAC2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESCOc1ccccc1Nc1nn2c(Cc3ccc(O)c(F)c3)nnc2s1
InChIInChI=1S/C17H14FN5O2S/c1-25-14-5-3-2-4-12(14)19-16-22-23-15(20-21-17(23)26-16)9-10-6-7-13(24)11(18)8-10/h2-8,24H,9H2,1H3,(H,19,22)
InChIKeyGICNAIFWECIKEH-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.37
Rot. Bonds5

About 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol

2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 16737546) has the molecular formula C17H14FN5O2S and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID16737546
Molecular FormulaC17H14FN5O2S
Molecular Weight371.40 g/mol
Exact Mass371.09
IUPAC Name2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESCOc1ccccc1Nc1nn2c(Cc3ccc(O)c(F)c3)nnc2s1
InChIInChI=1S/C17H14FN5O2S/c1-25-14-5-3-2-4-12(14)19-16-22-23-15(20-21-17(23)26-16)9-10-6-7-13(24)11(18)8-10/h2-8,24H,9H2,1H3,(H,19,22)
InChIKeyGICNAIFWECIKEH-UHFFFAOYSA-N
XLogP3.37
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 16737546) is 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is COc1ccccc1Nc1nn2c(Cc3ccc(O)c(F)c3)nnc2s1.
What is the InChIKey of 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is GICNAIFWECIKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S/c1-25-14-5-3-2-4-12(14)19-16-22-23-15(20-21-17(23)26-16)9-10-6-7-13(24)11(18)8-10/h2-8,24H,9H2,1H3,(H,19,22).
What are the key properties of 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 371.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[6-(2-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 16737546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).