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

C15H17ClN8S — CID 71704026

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nn3c(-c4c(Cl)cnn4C)nnc3s2)nn1C
InChIInChI=1S/C15H17ClN8S/c1-8(2)5-9-6-11(20-22(9)3)14-21-24-13(18-19-15(24)25-14)12-10(16)7-17-23(12)4/h6-8H,5H2,1-4H3
InChIKeyKHXWHMLFUVKFHW-UHFFFAOYSA-N
MW376.88 g/mol
LogP2.84
Rot. Bonds4

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

3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71704026) has the molecular formula C15H17ClN8S and a molecular weight of 376.88 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71704026
Molecular FormulaC15H17ClN8S
Molecular Weight376.88 g/mol
Exact Mass376.10
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1cc(-c2nn3c(-c4c(Cl)cnn4C)nnc3s2)nn1C
InChIInChI=1S/C15H17ClN8S/c1-8(2)5-9-6-11(20-22(9)3)14-21-24-13(18-19-15(24)25-14)12-10(16)7-17-23(12)4/h6-8H,5H2,1-4H3
InChIKeyKHXWHMLFUVKFHW-UHFFFAOYSA-N
XLogP2.84
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71704026) is 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1cc(-c2nn3c(-c4c(Cl)cnn4C)nnc3s2)nn1C.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KHXWHMLFUVKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN8S/c1-8(2)5-9-6-11(20-22(9)3)14-21-24-13(18-19-15(24)25-14)12-10(16)7-17-23(12)4/h6-8H,5H2,1-4H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.88 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)-6-[1-methyl-5-(2-methylpropyl)pyrazol-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71704026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).