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

C12H9Br2N5S — CID 114354445

IUPAC2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1c(Br)cc(Br)cc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H9Br2N5S/c13-6-3-7(9(15)8(14)4-6)11-18-19-10(5-1-2-5)16-17-12(19)20-11/h3-5H,1-2,15H2
InChIKeyIMORSFXRTNGKTB-UHFFFAOYSA-N
MW415.11 g/mol
LogP3.84
Rot. Bonds2

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

2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 114354445) has the molecular formula C12H9Br2N5S and a molecular weight of 415.11 g/mol. Its IUPAC name is 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID114354445
Molecular FormulaC12H9Br2N5S
Molecular Weight415.11 g/mol
Exact Mass412.89
IUPAC Name2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1c(Br)cc(Br)cc1-c1nn2c(C3CC3)nnc2s1
InChIInChI=1S/C12H9Br2N5S/c13-6-3-7(9(15)8(14)4-6)11-18-19-10(5-1-2-5)16-17-12(19)20-11/h3-5H,1-2,15H2
InChIKeyIMORSFXRTNGKTB-UHFFFAOYSA-N
XLogP3.84
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 53.84
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 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 114354445) is 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Nc1c(Br)cc(Br)cc1-c1nn2c(C3CC3)nnc2s1.
What is the InChIKey of 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is IMORSFXRTNGKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N5S/c13-6-3-7(9(15)8(14)4-6)11-18-19-10(5-1-2-5)16-17-12(19)20-11/h3-5H,1-2,15H2.
What are the key properties of 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 415.11 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 114354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).