3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H7Cl3N4S — CID 50849965

IUPAC3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3cc(Cl)cc(Cl)c3Cl)nn12
InChIInChI=1S/C11H7Cl3N4S/c1-2-8-15-16-11-18(8)17-10(19-11)6-3-5(12)4-7(13)9(6)14/h3-4H,2H2,1H3
InChIKeyWSATUVYQBKHOTO-UHFFFAOYSA-N
MW333.63 g/mol
LogP4.38
Rot. Bonds2

About 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 50849965) has the molecular formula C11H7Cl3N4S and a molecular weight of 333.63 g/mol. Its IUPAC name is 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID50849965
Molecular FormulaC11H7Cl3N4S
Molecular Weight333.63 g/mol
Exact Mass331.95
IUPAC Name3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(-c3cc(Cl)cc(Cl)c3Cl)nn12
InChIInChI=1S/C11H7Cl3N4S/c1-2-8-15-16-11-18(8)17-10(19-11)6-3-5(12)4-7(13)9(6)14/h3-4H,2H2,1H3
InChIKeyWSATUVYQBKHOTO-UHFFFAOYSA-N
XLogP4.38
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.63
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527
2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136991481
6-(2-bromophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991694
5-bromo-2-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136983529
6-(2,5-dichlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638091
3-ethyl-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373282
3-chloro-4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 17219458
3-(azepan-1-ylmethyl)-6-(2,5-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56593198
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354657
5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1H-pyrazol-3-amine
CID 114354017
6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196041

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 50849965) is 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCc1nnc2sc(-c3cc(Cl)cc(Cl)c3Cl)nn12.
What is the InChIKey of 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WSATUVYQBKHOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N4S/c1-2-8-15-16-11-18(8)17-10(19-11)6-3-5(12)4-7(13)9(6)14/h3-4H,2H2,1H3.
What are the key properties of 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 333.63 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2,3,5-trichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 50849965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).