6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H15N7S — CID 46196592

IUPAC6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12
InChIInChI=1S/C18H15N7S/c1-11(12-5-6-15-13(8-12)4-3-7-19-15)16-21-22-18-25(16)23-17(26-18)14-9-20-24(2)10-14/h3-11H,1-2H3/t11-/m0/s1
InChIKeyAMVSPCWTSDZDPI-NSHDSACASA-N
MW361.43 g/mol
LogP3.29
Rot. Bonds3

About 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46196592) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46196592
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12
InChIInChI=1S/C18H15N7S/c1-11(12-5-6-15-13(8-12)4-3-7-19-15)16-21-22-18-25(16)23-17(26-18)14-9-20-24(2)10-14/h3-11H,1-2H3/t11-/m0/s1
InChIKeyAMVSPCWTSDZDPI-NSHDSACASA-N
XLogP3.29
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46196592) is 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C[C@@H](c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AMVSPCWTSDZDPI-NSHDSACASA-N. The full InChI is InChI=1S/C18H15N7S/c1-11(12-5-6-15-13(8-12)4-3-7-19-15)16-21-22-18-25(16)23-17(26-18)14-9-20-24(2)10-14/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 361.43 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46196592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).