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

C16H14N4S — CID 82167340

IUPAC2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
SMILESCc1ccc2c(c1)sc1nnc(-c3ccc(C)c(N)c3)n12
InChIInChI=1S/C16H14N4S/c1-9-3-6-13-14(7-9)21-16-19-18-15(20(13)16)11-5-4-10(2)12(17)8-11/h3-8H,17H2,1-2H3
InChIKeyVTCRBZOJJNBRGU-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.81
Rot. Bonds1

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

2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline (PubChem CID 82167340) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
PubChem CID82167340
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
SMILESCc1ccc2c(c1)sc1nnc(-c3ccc(C)c(N)c3)n12
InChIInChI=1S/C16H14N4S/c1-9-3-6-13-14(7-9)21-16-19-18-15(20(13)16)11-5-4-10(2)12(17)8-11/h3-8H,17H2,1-2H3
InChIKeyVTCRBZOJJNBRGU-UHFFFAOYSA-N
XLogP3.81
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.81
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 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The IUPAC name of 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline (CID 82167340) is 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline.
What is the SMILES notation for 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The canonical SMILES for 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline is Cc1ccc2c(c1)sc1nnc(-c3ccc(C)c(N)c3)n12.
What is the InChIKey of 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The InChIKey is VTCRBZOJJNBRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-9-3-6-13-14(7-9)21-16-19-18-15(20(13)16)11-5-4-10(2)12(17)8-11/h3-8H,17H2,1-2H3.
What are the key properties of 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline has a molecular weight of 294.38 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline is sourced from PubChem (CID 82167340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).