6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C8H5ClF2N6S — CID 19615674

IUPAC6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(Cl)c(-c2nn3c(C(F)F)nnc3s2)n1
InChIInChI=1S/C8H5ClF2N6S/c1-16-2-3(9)4(14-16)7-15-17-6(5(10)11)12-13-8(17)18-7/h2,5H,1H3
InChIKeyNRWNYHCVUGJAFW-UHFFFAOYSA-N
MW290.69 g/mol
LogP2.18
Rot. Bonds2

About 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 19615674) has the molecular formula C8H5ClF2N6S and a molecular weight of 290.69 g/mol. Its IUPAC name is 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID19615674
Molecular FormulaC8H5ClF2N6S
Molecular Weight290.69 g/mol
Exact Mass290.00
IUPAC Name6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(Cl)c(-c2nn3c(C(F)F)nnc3s2)n1
InChIInChI=1S/C8H5ClF2N6S/c1-16-2-3(9)4(14-16)7-15-17-6(5(10)11)12-13-8(17)18-7/h2,5H,1H3
InChIKeyNRWNYHCVUGJAFW-UHFFFAOYSA-N
XLogP2.18
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 19615674) is 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1cc(Cl)c(-c2nn3c(C(F)F)nnc3s2)n1.
What is the InChIKey of 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NRWNYHCVUGJAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N6S/c1-16-2-3(9)4(14-16)7-15-17-6(5(10)11)12-13-8(17)18-7/h2,5H,1H3.
What are the key properties of 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 290.69 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1-methylpyrazol-3-yl)-3-(difluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 19615674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).