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

C16H18N4S — CID 56869222

IUPAC3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1nnc2sc(C3CCc4ccccc4C3)nn12
InChIInChI=1S/C16H18N4S/c1-10(2)14-17-18-16-20(14)19-15(21-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-6,10,13H,7-9H2,1-2H3
InChIKeyKEOXAMITMRGFAX-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.58
Rot. Bonds2

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

3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56869222) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56869222
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)c1nnc2sc(C3CCc4ccccc4C3)nn12
InChIInChI=1S/C16H18N4S/c1-10(2)14-17-18-16-20(14)19-15(21-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-6,10,13H,7-9H2,1-2H3
InChIKeyKEOXAMITMRGFAX-UHFFFAOYSA-N
XLogP3.58
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56869222) is 3-propan-2-yl-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-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)c1nnc2sc(C3CCc4ccccc4C3)nn12.
What is the InChIKey of 3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KEOXAMITMRGFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-10(2)14-17-18-16-20(14)19-15(21-16)13-8-7-11-5-3-4-6-12(11)9-13/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 298.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56869222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).