3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H16N4S — CID 56870690

IUPAC3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)CCC(c1nn3c(C4CC4)nnc3s1)C2
InChIInChI=1S/C16H16N4S/c1-2-4-12-9-13(8-5-10(12)3-1)15-19-20-14(11-6-7-11)17-18-16(20)21-15/h1-4,11,13H,5-9H2
InChIKeyUAQFYVNTPRYJSM-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.34
Rot. Bonds2

About 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56870690) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56870690
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc2c(c1)CCC(c1nn3c(C4CC4)nnc3s1)C2
InChIInChI=1S/C16H16N4S/c1-2-4-12-9-13(8-5-10(12)3-1)15-19-20-14(11-6-7-11)17-18-16(20)21-15/h1-4,11,13H,5-9H2
InChIKeyUAQFYVNTPRYJSM-UHFFFAOYSA-N
XLogP3.34
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56870690) is 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc2c(c1)CCC(c1nn3c(C4CC4)nnc3s1)C2.
What is the InChIKey of 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UAQFYVNTPRYJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-2-4-12-9-13(8-5-10(12)3-1)15-19-20-14(11-6-7-11)17-18-16(20)21-15/h1-4,11,13H,5-9H2.
What are the key properties of 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 296.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56870690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).