3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H18N4S — CID 56881068

IUPAC3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1nnc2sc(C(C)c3ccccc3)nn12
InChIInChI=1S/C15H18N4S/c1-10(2)9-13-16-17-15-19(13)18-14(20-15)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyBLVBIEGDZINZHR-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.54
Rot. Bonds4

About 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56881068) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56881068
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1nnc2sc(C(C)c3ccccc3)nn12
InChIInChI=1S/C15H18N4S/c1-10(2)9-13-16-17-15-19(13)18-14(20-15)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyBLVBIEGDZINZHR-UHFFFAOYSA-N
XLogP3.54
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51463304
6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41130163
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42571226
N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40900999
3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
1-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanol
CID 114356334
6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41111237
[3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]methanamine
CID 82048323
3-benzyl-6-[1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56866497
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 156597738
3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95182742
6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850654

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56881068) is 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1nnc2sc(C(C)c3ccccc3)nn12.
What is the InChIKey of 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BLVBIEGDZINZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-10(2)9-13-16-17-15-19(13)18-14(20-15)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 286.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56881068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).