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

C12H13N5S — CID 82484120

IUPAC4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
SMILESCC(C)c1nn2c(-c3ccc(N)cc3)nnc2s1
InChIInChI=1S/C12H13N5S/c1-7(2)11-16-17-10(14-15-12(17)18-11)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3
InChIKeyBYCIWBRPORVDFB-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.56
Rot. Bonds2

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

4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline (PubChem CID 82484120) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline.

Molecular Properties

Compound Name4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
PubChem CID82484120
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
SMILESCC(C)c1nn2c(-c3ccc(N)cc3)nnc2s1
InChIInChI=1S/C12H13N5S/c1-7(2)11-16-17-10(14-15-12(17)18-11)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3
InChIKeyBYCIWBRPORVDFB-UHFFFAOYSA-N
XLogP2.56
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.56
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-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline?
The IUPAC name of 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline (CID 82484120) is 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline.
What is the SMILES notation for 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline?
The canonical SMILES for 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline is CC(C)c1nn2c(-c3ccc(N)cc3)nnc2s1.
What is the InChIKey of 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline?
The InChIKey is BYCIWBRPORVDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-7(2)11-16-17-10(14-15-12(17)18-11)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3.
What are the key properties of 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline?
4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline has a molecular weight of 259.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline is sourced from PubChem (CID 82484120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).