6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H20N4OS — CID 95558981

IUPAC6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc([C@H](C)Oc3cc(C)cc(C)c3)nn12
InChIInChI=1S/C16H20N4OS/c1-5-6-14-17-18-16-20(14)19-15(22-16)12(4)21-13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyRNXJDCCROVSQAR-LBPRGKRZSA-N
MW316.43 g/mol
LogP3.90
Rot. Bonds5

About 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 95558981) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID95558981
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc([C@H](C)Oc3cc(C)cc(C)c3)nn12
InChIInChI=1S/C16H20N4OS/c1-5-6-14-17-18-16-20(14)19-15(22-16)12(4)21-13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyRNXJDCCROVSQAR-LBPRGKRZSA-N
XLogP3.90
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95182742
3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985750
3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 40976044
1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanol
CID 114356334
6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114356000
6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56869406
6-(5-methyl-1H-pyrazol-3-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373287
3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97465939
3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
6-[2-(5-methyltetrazol-1-yl)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56865130
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 95558981) is 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc([C@H](C)Oc3cc(C)cc(C)c3)nn12.
What is the InChIKey of 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RNXJDCCROVSQAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-5-6-14-17-18-16-20(14)19-15(22-16)12(4)21-13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 316.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 95558981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).