4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline

C15H16N4S — CID 82166730

IUPAC4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
SMILESCc1ccc(N)cc1-c1nnc2sc3c(n12)CCCC3
InChIInChI=1S/C15H16N4S/c1-9-6-7-10(16)8-11(9)14-17-18-15-19(14)12-4-2-3-5-13(12)20-15/h6-8H,2-5,16H2,1H3
InChIKeyRMXYYKRTHKYWFY-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.23
Rot. Bonds1

About 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline

4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline (PubChem CID 82166730) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline.

Molecular Properties

Compound Name4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
PubChem CID82166730
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
SMILESCc1ccc(N)cc1-c1nnc2sc3c(n12)CCCC3
InChIInChI=1S/C15H16N4S/c1-9-6-7-10(16)8-11(9)14-17-18-15-19(14)12-4-2-3-5-13(12)20-15/h6-8H,2-5,16H2,1H3
InChIKeyRMXYYKRTHKYWFY-UHFFFAOYSA-N
XLogP3.23
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.23
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 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The IUPAC name of 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline (CID 82166730) is 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline.
What is the SMILES notation for 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The canonical SMILES for 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline is Cc1ccc(N)cc1-c1nnc2sc3c(n12)CCCC3.
What is the InChIKey of 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The InChIKey is RMXYYKRTHKYWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-9-6-7-10(16)8-11(9)14-17-18-15-19(14)12-4-2-3-5-13(12)20-15/h6-8H,2-5,16H2,1H3.
What are the key properties of 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline has a molecular weight of 284.39 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline is sourced from PubChem (CID 82166730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).