6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H15F3N6S — CID 985697

IUPAC6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1cc(-c2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)n(C)n1
InChIInChI=1S/C17H15F3N6S/c1-3-4-12-9-13(25(2)23-12)15-24-26-14(21-22-16(26)27-15)10-5-7-11(8-6-10)17(18,19)20/h5-9H,3-4H2,1-2H3
InChIKeyVGZGJJQBUQEQST-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.22
Rot. Bonds4

About 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 985697) has the molecular formula C17H15F3N6S and a molecular weight of 392.41 g/mol. Its IUPAC name is 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID985697
Molecular FormulaC17H15F3N6S
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1cc(-c2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)n(C)n1
InChIInChI=1S/C17H15F3N6S/c1-3-4-12-9-13(25(2)23-12)15-24-26-14(21-22-16(26)27-15)10-5-7-11(8-6-10)17(18,19)20/h5-9H,3-4H2,1-2H3
InChIKeyVGZGJJQBUQEQST-UHFFFAOYSA-N
XLogP4.22
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 985697) is 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1cc(-c2nn3c(-c4ccc(C(F)(F)F)cc4)nnc3s2)n(C)n1.
What is the InChIKey of 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VGZGJJQBUQEQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6S/c1-3-4-12-9-13(25(2)23-12)15-24-26-14(21-22-16(26)27-15)10-5-7-11(8-6-10)17(18,19)20/h5-9H,3-4H2,1-2H3.
What are the key properties of 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 392.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methyl-3-propylpyrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 985697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).