2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

C12H12BrN5S — CID 107813644

IUPAC2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)c1nnc2sc(-c3ccc(Br)c(N)c3)nn12
InChIInChI=1S/C12H12BrN5S/c1-6(2)10-15-16-12-18(10)17-11(19-12)7-3-4-8(13)9(14)5-7/h3-6H,14H2,1-2H3
InChIKeyYUKPMDQYNDQREF-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.32
Rot. Bonds2

About 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 107813644) has the molecular formula C12H12BrN5S and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID107813644
Molecular FormulaC12H12BrN5S
Molecular Weight338.23 g/mol
Exact Mass337.00
IUPAC Name2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESCC(C)c1nnc2sc(-c3ccc(Br)c(N)c3)nn12
InChIInChI=1S/C12H12BrN5S/c1-6(2)10-15-16-12-18(10)17-11(19-12)7-3-4-8(13)9(14)5-7/h3-6H,14H2,1-2H3
InChIKeyYUKPMDQYNDQREF-UHFFFAOYSA-N
XLogP3.32
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.32
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

4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 17334054
5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811568
2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 107813646
2-bromo-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354667
4-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354615
2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354657
3-propan-2-yl-6-(3,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840530
4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136885940
6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 39353991
N-(4-bromo-3-methylphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385307
6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51044394
N-(4-bromophenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385267

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 107813644) is 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is CC(C)c1nnc2sc(-c3ccc(Br)c(N)c3)nn12.
What is the InChIKey of 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is YUKPMDQYNDQREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5S/c1-6(2)10-15-16-12-18(10)17-11(19-12)7-3-4-8(13)9(14)5-7/h3-6H,14H2,1-2H3.
What are the key properties of 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 338.23 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 107813644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).