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

C16H13N5OS — CID 59339187

IUPAC4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C16H13N5OS/c22-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(23-16)17-12-4-2-1-3-5-12/h1-9,22H,10H2,(H,17,20)
InChIKeyLQCXQMQVIZTAEQ-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.23
Rot. Bonds4

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

4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol (PubChem CID 59339187) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
PubChem CID59339187
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C16H13N5OS/c22-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(23-16)17-12-4-2-1-3-5-12/h1-9,22H,10H2,(H,17,20)
InChIKeyLQCXQMQVIZTAEQ-UHFFFAOYSA-N
XLogP3.23
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
The IUPAC name of 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol (CID 59339187) is 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol.
What is the SMILES notation for 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
The canonical SMILES for 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol is Oc1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1.
What is the InChIKey of 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
The InChIKey is LQCXQMQVIZTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c22-13-8-6-11(7-9-13)10-14-18-19-16-21(14)20-15(23-16)17-12-4-2-1-3-5-12/h1-9,22H,10H2,(H,17,20).
What are the key properties of 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol?
4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol has a molecular weight of 323.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-anilino-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]phenol is sourced from PubChem (CID 59339187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).