2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

C15H12N4O2S — CID 135768019

IUPAC2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESOc1ccc(-c2nnc3n2N[C@@H](c2ccccc2O)S3)cc1
InChIInChI=1S/C15H12N4O2S/c20-10-7-5-9(6-8-10)13-16-17-15-19(13)18-14(22-15)11-3-1-2-4-12(11)21/h1-8,14,18,20-21H/t14-/m1/s1
InChIKeyOMINKIHHXKZDQF-CQSZACIVSA-N
MW312.35 g/mol
LogP2.70
Rot. Bonds2

About 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (PubChem CID 135768019) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

Molecular Properties

Compound Name2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
PubChem CID135768019
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
SMILESOc1ccc(-c2nnc3n2N[C@@H](c2ccccc2O)S3)cc1
InChIInChI=1S/C15H12N4O2S/c20-10-7-5-9(6-8-10)13-16-17-15-19(13)18-14(22-15)11-3-1-2-4-12(11)21/h1-8,14,18,20-21H/t14-/m1/s1
InChIKeyOMINKIHHXKZDQF-CQSZACIVSA-N
XLogP2.70
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The IUPAC name of 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (CID 135768019) is 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.
What is the SMILES notation for 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The canonical SMILES for 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is Oc1ccc(-c2nnc3n2N[C@@H](c2ccccc2O)S3)cc1.
What is the InChIKey of 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
The InChIKey is OMINKIHHXKZDQF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-10-7-5-9(6-8-10)13-16-17-15-19(13)18-14(22-15)11-3-1-2-4-12(11)21/h1-8,14,18,20-21H/t14-/m1/s1.
What are the key properties of 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?
2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol has a molecular weight of 312.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-3-(4-hydroxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is sourced from PubChem (CID 135768019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).