4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline

C17H13Cl2N5S — CID 663607

IUPAC4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1
InChIInChI=1S/C17H13Cl2N5S/c1-23(2)12-6-3-10(4-7-12)16-22-24-15(20-21-17(24)25-16)13-8-5-11(18)9-14(13)19/h3-9H,1-2H3
InChIKeyPQXLNJJWLNUZKP-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.89
Rot. Bonds3

About 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline

4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline (PubChem CID 663607) has the molecular formula C17H13Cl2N5S and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
PubChem CID663607
Molecular FormulaC17H13Cl2N5S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Name4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1
InChIInChI=1S/C17H13Cl2N5S/c1-23(2)12-6-3-10(4-7-12)16-22-24-15(20-21-17(24)25-16)13-8-5-11(18)9-14(13)19/h3-9H,1-2H3
InChIKeyPQXLNJJWLNUZKP-UHFFFAOYSA-N
XLogP4.89
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
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
6-(2,4-Dichlorophenyl)-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662903
4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline
CID 663158
4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 663169
(2-Chloro-6-fluorobenzyl)[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]amine
CID 1974879
3-(2,4-Dichloro-5-fluorophenyl)-6-(4-chlorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole
CID 24744302
3-(2-chlorophenyl)-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971272
N,3-bis(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 56971497
3,6-Bis(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2806501
4-[3-(2-chlorophenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-diethylaniline
CID 1985570
1-Allyl-3-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]thiourea
CID 3001228
1-Allyl-3-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]phenyl]thiourea
CID 3001229

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline (CID 663607) is 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4Cl)nnc3s2)cc1.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The InChIKey is PQXLNJJWLNUZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5S/c1-23(2)12-6-3-10(4-7-12)16-22-24-15(20-21-17(24)25-16)13-8-5-11(18)9-14(13)19/h3-9H,1-2H3.
What are the key properties of 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline has a molecular weight of 390.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline is sourced from PubChem (CID 663607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).