3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H11ClN6S — CID 51043559

IUPAC3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1cc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cn1
InChIInChI=1S/C14H11ClN6S/c1-2-20-8-10(7-16-20)13-19-21-12(17-18-14(21)22-13)9-3-5-11(15)6-4-9/h3-8H,2H2,1H3
InChIKeyJCFZJJPLXJMKGE-UHFFFAOYSA-N
MW330.80 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51043559) has the molecular formula C14H11ClN6S and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51043559
Molecular FormulaC14H11ClN6S
Molecular Weight330.80 g/mol
Exact Mass330.05
IUPAC Name3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1cc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cn1
InChIInChI=1S/C14H11ClN6S/c1-2-20-8-10(7-16-20)13-19-21-12(17-18-14(21)22-13)9-3-5-11(15)6-4-9/h3-8H,2H2,1H3
InChIKeyJCFZJJPLXJMKGE-UHFFFAOYSA-N
XLogP3.39
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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6-(1-methylpyrazol-4-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052963
6-(4-chlorophenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 935976
2-(1-ethylpyrazol-4-yl)-5-iodoimidazo[2,1-b][1,3,4]thiadiazole
CID 66716941
6-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163897
3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51052874
3-(4-chlorophenyl)-6-heptan-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11609698
3-(4-chlorophenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665360
3-(4-chlorophenyl)-6-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42569837
6-(4-chlorophenyl)-3-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5306693
3-[6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 54768888
3-(3-chlorophenyl)-6-[4-[3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11577531

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51043559) is 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1cc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cn1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JCFZJJPLXJMKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6S/c1-2-20-8-10(7-16-20)13-19-21-12(17-18-14(21)22-13)9-3-5-11(15)6-4-9/h3-8H,2H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 330.80 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(1-ethylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51043559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).