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

C15H12N4OS — CID 82167434

IUPAC4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
SMILESCOc1ccc2c(c1)sc1nnc(-c3ccc(N)cc3)n12
InChIInChI=1S/C15H12N4OS/c1-20-11-6-7-12-13(8-11)21-15-18-17-14(19(12)15)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3
InChIKeyRSJLLXDXYMPKJY-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.20
Rot. Bonds2

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

4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline (PubChem CID 82167434) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline.

Molecular Properties

Compound Name4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
PubChem CID82167434
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
SMILESCOc1ccc2c(c1)sc1nnc(-c3ccc(N)cc3)n12
InChIInChI=1S/C15H12N4OS/c1-20-11-6-7-12-13(8-11)21-15-18-17-14(19(12)15)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3
InChIKeyRSJLLXDXYMPKJY-UHFFFAOYSA-N
XLogP3.20
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)pentan-1-amine
CID 82167428
2-methyl-5-(6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline
CID 82167340
6-methoxy-[1,4,2]diazaphospholo[5,1-b][1,3]benzothiazole
CID 134989757
2-(6-ethoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)ethanamine
CID 82167442
4-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline
CID 82166836
2-hydroxy-8-methoxy-3-(2,4,6-trimethylphenyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135401404
4-(5-methyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline
CID 82166619
1-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 14925903
4-[1-(tert-butylamino)-6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenol
CID 53205382
6-methoxy-N-phenyl-[1,2,4]oxadiazolo[3,4-b][1,3]benzothiazol-1-imine
CID 162403423
2-(4-ethylphenyl)-6-methoxyimidazo[2,1-b][1,3]benzothiazole
CID 19209631
1-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)ethanamine;hydrochloride
CID 82020583

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The IUPAC name of 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline (CID 82167434) is 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline.
What is the SMILES notation for 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The canonical SMILES for 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline is COc1ccc2c(c1)sc1nnc(-c3ccc(N)cc3)n12.
What is the InChIKey of 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
The InChIKey is RSJLLXDXYMPKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-20-11-6-7-12-13(8-11)21-15-18-17-14(19(12)15)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3.
What are the key properties of 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline?
4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline has a molecular weight of 296.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)aniline is sourced from PubChem (CID 82167434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).