[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol

C23H18N4O2S — CID 166340264

IUPAC[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol
SMILESCOc1ccc(-c2nnc3sc(C(O)(c4ccccc4)c4ccccc4)nn23)cc1
InChIInChI=1S/C23H18N4O2S/c1-29-19-14-12-16(13-15-19)20-24-25-22-27(20)26-21(30-22)23(28,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,28H,1H3
InChIKeyWEUIPFGOAKZDCM-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.15
Rot. Bonds5

About [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol

[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol (PubChem CID 166340264) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol
PubChem CID166340264
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol
SMILESCOc1ccc(-c2nnc3sc(C(O)(c4ccccc4)c4ccccc4)nn23)cc1
InChIInChI=1S/C23H18N4O2S/c1-29-19-14-12-16(13-15-19)20-24-25-22-27(20)26-21(30-22)23(28,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,28H,1H3
InChIKeyWEUIPFGOAKZDCM-UHFFFAOYSA-N
XLogP4.15
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol?
The IUPAC name of [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol (CID 166340264) is [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol.
What is the SMILES notation for [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol?
The canonical SMILES for [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol is COc1ccc(-c2nnc3sc(C(O)(c4ccccc4)c4ccccc4)nn23)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol?
The InChIKey is WEUIPFGOAKZDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-29-19-14-12-16(13-15-19)20-24-25-22-27(20)26-21(30-22)23(28,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,28H,1H3.
What are the key properties of [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol?
[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol has a molecular weight of 414.49 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-diphenylmethanol is sourced from PubChem (CID 166340264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).