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

C15H9Cl2N5S — CID 56971495

IUPAC3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESClc1ccc(Nc2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1
InChIInChI=1S/C15H9Cl2N5S/c16-10-4-6-12(7-5-10)18-14-21-22-13(19-20-15(22)23-14)9-2-1-3-11(17)8-9/h1-8H,(H,18,21)
InChIKeyAATZLXPQORFIHA-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.90
Rot. Bonds3

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

3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (PubChem CID 56971495) has the molecular formula C15H9Cl2N5S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
PubChem CID56971495
Molecular FormulaC15H9Cl2N5S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
SMILESClc1ccc(Nc2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1
InChIInChI=1S/C15H9Cl2N5S/c16-10-4-6-12(7-5-10)18-14-21-22-13(19-20-15(22)23-14)9-2-1-3-11(17)8-9/h1-8H,(H,18,21)
InChIKeyAATZLXPQORFIHA-UHFFFAOYSA-N
XLogP4.90
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 662661
4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 663169
3-benzyl-N-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 972644
N-(4-chlorophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 118712456
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
N-(4-bromophenyl)-3-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971494
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine (CID 56971495) is 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is Clc1ccc(Nc2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
The InChIKey is AATZLXPQORFIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N5S/c16-10-4-6-12(7-5-10)18-14-21-22-13(19-20-15(22)23-14)9-2-1-3-11(17)8-9/h1-8H,(H,18,21).
What are the key properties of 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine?
3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine has a molecular weight of 362.25 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine is sourced from PubChem (CID 56971495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).