5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

C13H15N3S — CID 4289750

IUPAC5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCC1CSc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C13H15N3S/c1-10-9-17-13-15-14-12(16(10)13)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyQSUAGNJQFXXFJQ-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.73
Rot. Bonds3

About 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 4289750) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID4289750
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCC1CSc2nnc(CCc3ccccc3)n21
InChIInChI=1S/C13H15N3S/c1-10-9-17-13-15-14-12(16(10)13)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyQSUAGNJQFXXFJQ-UHFFFAOYSA-N
XLogP2.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 4289750) is 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is CC1CSc2nnc(CCc3ccccc3)n21.
What is the InChIKey of 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is QSUAGNJQFXXFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-10-9-17-13-15-14-12(16(10)13)8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 245.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-phenylethyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 4289750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).