6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H11FN6S — CID 46949623

IUPAC6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(-c3ccc(F)cc3)nnc2s1
InChIInChI=1S/C14H11FN6S/c1-8-11(7-20(2)18-8)13-19-21-12(16-17-14(21)22-13)9-3-5-10(15)6-4-9/h3-7H,1-2H3
InChIKeyHXMDFTPDERZWFP-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.70
Rot. Bonds2

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

6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949623) has the molecular formula C14H11FN6S and a molecular weight of 314.35 g/mol. Its IUPAC name is 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949623
Molecular FormulaC14H11FN6S
Molecular Weight314.35 g/mol
Exact Mass314.07
IUPAC Name6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn(C)cc1-c1nn2c(-c3ccc(F)cc3)nnc2s1
InChIInChI=1S/C14H11FN6S/c1-8-11(7-20(2)18-8)13-19-21-12(16-17-14(21)22-13)9-3-5-10(15)6-4-9/h3-7H,1-2H3
InChIKeyHXMDFTPDERZWFP-UHFFFAOYSA-N
XLogP2.70
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 663456
6-Phenyl-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932337
6-(4-Methylphenyl)-3-(2-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936793
6-(3-Methylphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 936863
6-(2-Methylphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937750
6-(2-Bromophenyl)-3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17593912
6-[6-(1-Methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-ylmethyl]-quinoline
CID 25144777
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 6-phenyl-3-(4-pyridinyl)-
CID 848663
2-Ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 761213
3-Benzyl-6-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848721
3-Phenyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 973057
3-(4-Methylphenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234098

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949623) is 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn(C)cc1-c1nn2c(-c3ccc(F)cc3)nnc2s1.
What is the InChIKey of 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HXMDFTPDERZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6S/c1-8-11(7-20(2)18-8)13-19-21-12(16-17-14(21)22-13)9-3-5-10(15)6-4-9/h3-7H,1-2H3.
What are the key properties of 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).