5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine

C18H21N5S — CID 134128196

IUPAC5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1=CC=C(C)N2NC(CCc3nc(-c4cccs4)cn3C)=NC12
InChIInChI=1S/C18H21N5S/c1-12-6-7-13(2)23-18(12)20-16(21-23)8-9-17-19-14(11-22(17)3)15-5-4-10-24-15/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21)
InChIKeyXGTSKQGURFWPIC-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.49
Rot. Bonds4

About 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine

5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 134128196) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID134128196
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC1=CC=C(C)N2NC(CCc3nc(-c4cccs4)cn3C)=NC12
InChIInChI=1S/C18H21N5S/c1-12-6-7-13(2)23-18(12)20-16(21-23)8-9-17-19-14(11-22(17)3)15-5-4-10-24-15/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21)
InChIKeyXGTSKQGURFWPIC-UHFFFAOYSA-N
XLogP3.49
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine (CID 134128196) is 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine is CC1=CC=C(C)N2NC(CCc3nc(-c4cccs4)cn3C)=NC12.
What is the InChIKey of 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is XGTSKQGURFWPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-12-6-7-13(2)23-18(12)20-16(21-23)8-9-17-19-14(11-22(17)3)15-5-4-10-24-15/h4-7,10-11,18H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine?
5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 339.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2-[2-(1-methyl-4-thiophen-2-ylimidazol-2-yl)ethyl]-3,8a-dihydro-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 134128196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).