3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline

C11H12N4S — CID 3949394

IUPAC3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline
SMILESCC1Cn2c(nnc2-c2cccc(N)c2)S1
InChIInChI=1S/C11H12N4S/c1-7-6-15-10(13-14-11(15)16-7)8-3-2-4-9(12)5-8/h2-5,7H,6,12H2,1H3
InChIKeyVLBWKJSSFSOVEN-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.02
Rot. Bonds1

About 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline

3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline (PubChem CID 3949394) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline.

Molecular Properties

Compound Name3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline
PubChem CID3949394
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline
SMILESCC1Cn2c(nnc2-c2cccc(N)c2)S1
InChIInChI=1S/C11H12N4S/c1-7-6-15-10(13-14-11(15)16-7)8-3-2-4-9(12)5-8/h2-5,7H,6,12H2,1H3
InChIKeyVLBWKJSSFSOVEN-UHFFFAOYSA-N
XLogP2.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline?
The IUPAC name of 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline (CID 3949394) is 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline.
What is the SMILES notation for 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline?
The canonical SMILES for 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline is CC1Cn2c(nnc2-c2cccc(N)c2)S1.
What is the InChIKey of 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline?
The InChIKey is VLBWKJSSFSOVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-7-6-15-10(13-14-11(15)16-7)8-3-2-4-9(12)5-8/h2-5,7H,6,12H2,1H3.
What are the key properties of 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline?
3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline has a molecular weight of 232.31 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline is sourced from PubChem (CID 3949394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).