6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H10F4N6S — CID 19616115

IUPAC6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(Cn3nc(C(F)F)cc3C(F)F)nn12
InChIInChI=1S/C11H10F4N6S/c1-2-7-16-17-11-21(7)19-8(22-11)4-20-6(10(14)15)3-5(18-20)9(12)13/h3,9-10H,2,4H2,1H3
InChIKeyGLLVKIFLYKVFAJ-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.87
Rot. Bonds5

About 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19616115) has the molecular formula C11H10F4N6S and a molecular weight of 334.30 g/mol. Its IUPAC name is 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19616115
Molecular FormulaC11H10F4N6S
Molecular Weight334.30 g/mol
Exact Mass334.06
IUPAC Name6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCc1nnc2sc(Cn3nc(C(F)F)cc3C(F)F)nn12
InChIInChI=1S/C11H10F4N6S/c1-2-7-16-17-11-21(7)19-8(22-11)4-20-6(10(14)15)3-5(18-20)9(12)13/h3,9-10H,2,4H2,1H3
InChIKeyGLLVKIFLYKVFAJ-UHFFFAOYSA-N
XLogP2.87
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19616115) is 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCc1nnc2sc(Cn3nc(C(F)F)cc3C(F)F)nn12.
What is the InChIKey of 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GLLVKIFLYKVFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N6S/c1-2-7-16-17-11-21(7)19-8(22-11)4-20-6(10(14)15)3-5(18-20)9(12)13/h3,9-10H,2,4H2,1H3.
What are the key properties of 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 334.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19616115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).