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

C11H11N5OS — CID 82485119

IUPAC3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline
SMILESCc1nnc2sc(COc3cccc(N)c3)nn12
InChIInChI=1S/C11H11N5OS/c1-7-13-14-11-16(7)15-10(18-11)6-17-9-4-2-3-8(12)5-9/h2-5H,6,12H2,1H3
InChIKeyRMAMLHQEAIOLAD-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.66
Rot. Bonds3

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

3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline (PubChem CID 82485119) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline
PubChem CID82485119
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline
SMILESCc1nnc2sc(COc3cccc(N)c3)nn12
InChIInChI=1S/C11H11N5OS/c1-7-13-14-11-16(7)15-10(18-11)6-17-9-4-2-3-8(12)5-9/h2-5H,6,12H2,1H3
InChIKeyRMAMLHQEAIOLAD-UHFFFAOYSA-N
XLogP1.66
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline?
The IUPAC name of 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline (CID 82485119) is 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline.
What is the SMILES notation for 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline?
The canonical SMILES for 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline is Cc1nnc2sc(COc3cccc(N)c3)nn12.
What is the InChIKey of 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline?
The InChIKey is RMAMLHQEAIOLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-7-13-14-11-16(7)15-10(18-11)6-17-9-4-2-3-8(12)5-9/h2-5H,6,12H2,1H3.
What are the key properties of 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline?
3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline has a molecular weight of 261.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline is sourced from PubChem (CID 82485119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).