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

C17H15N5O2S — CID 59339164

IUPAC4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESCOc1ccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)cc1
InChIInChI=1S/C17H15N5O2S/c1-24-14-8-4-12(5-9-14)18-16-21-22-15(19-20-17(22)25-16)10-11-2-6-13(23)7-3-11/h2-9,23H,10H2,1H3,(H,18,21)
InChIKeyFBUHODUUXVBAMJ-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.23
Rot. Bonds5

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

4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (PubChem CID 59339164) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
PubChem CID59339164
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol
SMILESCOc1ccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)cc1
InChIInChI=1S/C17H15N5O2S/c1-24-14-8-4-12(5-9-14)18-16-21-22-15(19-20-17(22)25-16)10-11-2-6-13(23)7-3-11/h2-9,23H,10H2,1H3,(H,18,21)
InChIKeyFBUHODUUXVBAMJ-UHFFFAOYSA-N
XLogP3.23
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol (CID 59339164) is 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is COc1ccc(Nc2nn3c(Cc4ccc(O)cc4)nnc3s2)cc1.
What is the InChIKey of 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
The InChIKey is FBUHODUUXVBAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-24-14-8-4-12(5-9-14)18-16-21-22-15(19-20-17(22)25-16)10-11-2-6-13(23)7-3-11/h2-9,23H,10H2,1H3,(H,18,21).
What are the key properties of 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol?
4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol has a molecular weight of 353.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methoxyanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 59339164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).