N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

C15H9BrClN5S — CID 56971494

IUPACN-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESClc1ccccc1-c1nnc2sc(Nc3ccc(Br)cc3)nn12
InChIInChI=1S/C15H9BrClN5S/c16-9-5-7-10(8-6-9)18-14-21-22-13(19-20-15(22)23-14)11-3-1-2-4-12(11)17/h1-8H,(H,18,21)
InChIKeyNJSIKNDPGNMXBD-UHFFFAOYSA-N
MW406.70 g/mol
LogP5.01
Rot. Bonds3

About N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 56971494) has the molecular formula C15H9BrClN5S and a molecular weight of 406.70 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID56971494
Molecular FormulaC15H9BrClN5S
Molecular Weight406.70 g/mol
Exact Mass404.95
IUPAC NameN-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESClc1ccccc1-c1nnc2sc(Nc3ccc(Br)cc3)nn12
InChIInChI=1S/C15H9BrClN5S/c16-9-5-7-10(8-6-9)18-14-21-22-13(19-20-15(22)23-14)11-3-1-2-4-12(11)17/h1-8H,(H,18,21)
InChIKeyNJSIKNDPGNMXBD-UHFFFAOYSA-N
XLogP5.01
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 18874530
N-(4-bromophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971271
3-(2-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971272
3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971495
N-(4-bromophenyl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971496
N,3-bis(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971497
N-(4-bromophenyl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971498
3-(2-chlorophenyl)-N-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 972791
2-{[3-(2-bromophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl}-N-(3-chlorophenyl)acetamide
CID 1517145
N-(3-chlorophenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 59339051
3-(4-fluorophenyl)-N-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 1953376
N-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 59339298

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 56971494) is N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Clc1ccccc1-c1nnc2sc(Nc3ccc(Br)cc3)nn12.
What is the InChIKey of N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is NJSIKNDPGNMXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClN5S/c16-9-5-7-10(8-6-9)18-14-21-22-13(19-20-15(22)23-14)11-3-1-2-4-12(11)17/h1-8H,(H,18,21).
What are the key properties of N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 406.70 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 56971494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).