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

C11H11N5S — CID 952391

IUPAC4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCCc1nnc2sc(-c3ccc(N)cc3)nn12
InChIInChI=1S/C11H11N5S/c1-2-9-13-14-11-16(9)15-10(17-11)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3
InChIKeyGAJKVTDZIAHPIA-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.00
Rot. Bonds2

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

4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 952391) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID952391
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCCc1nnc2sc(-c3ccc(N)cc3)nn12
InChIInChI=1S/C11H11N5S/c1-2-9-13-14-11-16(9)15-10(17-11)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3
InChIKeyGAJKVTDZIAHPIA-UHFFFAOYSA-N
XLogP2.00
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 952391) is 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CCc1nnc2sc(-c3ccc(N)cc3)nn12.
What is the InChIKey of 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is GAJKVTDZIAHPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-2-9-13-14-11-16(9)15-10(17-11)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3.
What are the key properties of 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 245.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 952391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).