6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H14ClFN6S — CID 4226598

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nnc2sc(Cc3c(F)cccc3Cl)nn12
InChIInChI=1S/C16H14ClFN6S/c1-3-23-13(7-9(2)21-23)15-19-20-16-24(15)22-14(25-16)8-10-11(17)5-4-6-12(10)18/h4-7H,3,8H2,1-2H3
InChIKeyYJJVGKOQTIUMIE-UHFFFAOYSA-N
MW376.85 g/mol
LogP3.76
Rot. Bonds4

About 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4226598) has the molecular formula C16H14ClFN6S and a molecular weight of 376.85 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4226598
Molecular FormulaC16H14ClFN6S
Molecular Weight376.85 g/mol
Exact Mass376.07
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nnc2sc(Cc3c(F)cccc3Cl)nn12
InChIInChI=1S/C16H14ClFN6S/c1-3-23-13(7-9(2)21-23)15-19-20-16-24(15)22-14(25-16)8-10-11(17)5-4-6-12(10)18/h4-7H,3,8H2,1-2H3
InChIKeyYJJVGKOQTIUMIE-UHFFFAOYSA-N
XLogP3.76
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4226598) is 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1nc(C)cc1-c1nnc2sc(Cc3c(F)cccc3Cl)nn12.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YJJVGKOQTIUMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6S/c1-3-23-13(7-9(2)21-23)15-19-20-16-24(15)22-14(25-16)8-10-11(17)5-4-6-12(10)18/h4-7H,3,8H2,1-2H3.
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4226598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).