3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol

C12H13N3OS — CID 664953

IUPAC3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol
SMILESCC1(C)Cn2c(nnc2-c2cccc(O)c2)S1
InChIInChI=1S/C12H13N3OS/c1-12(2)7-15-10(13-14-11(15)17-12)8-4-3-5-9(16)6-8/h3-6,16H,7H2,1-2H3
InChIKeyZYFUBACAUREHDG-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.54
Rot. Bonds1

About 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol

3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol (PubChem CID 664953) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol.

Molecular Properties

Compound Name3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol
PubChem CID664953
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol
SMILESCC1(C)Cn2c(nnc2-c2cccc(O)c2)S1
InChIInChI=1S/C12H13N3OS/c1-12(2)7-15-10(13-14-11(15)17-12)8-4-3-5-9(16)6-8/h3-6,16H,7H2,1-2H3
InChIKeyZYFUBACAUREHDG-UHFFFAOYSA-N
XLogP2.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol?
The IUPAC name of 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol (CID 664953) is 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol.
What is the SMILES notation for 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol?
The canonical SMILES for 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol is CC1(C)Cn2c(nnc2-c2cccc(O)c2)S1.
What is the InChIKey of 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol?
The InChIKey is ZYFUBACAUREHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-12(2)7-15-10(13-14-11(15)17-12)8-4-3-5-9(16)6-8/h3-6,16H,7H2,1-2H3.
What are the key properties of 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol?
3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol has a molecular weight of 247.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenol is sourced from PubChem (CID 664953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).