2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one

C9H11N3OS — CID 3075985

IUPAC2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCCn1nc(-c2cccs2)n(C)c1=O
InChIInChI=1S/C9H11N3OS/c1-3-12-9(13)11(2)8(10-12)7-5-4-6-14-7/h4-6H,3H2,1-2H3
InChIKeyBQJKURVSYAWFBG-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.33
Rot. Bonds2

About 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one

2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one (PubChem CID 3075985) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one
PubChem CID3075985
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESCCn1nc(-c2cccs2)n(C)c1=O
InChIInChI=1S/C9H11N3OS/c1-3-12-9(13)11(2)8(10-12)7-5-4-6-14-7/h4-6H,3H2,1-2H3
InChIKeyBQJKURVSYAWFBG-UHFFFAOYSA-N
XLogP1.33
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one (CID 3075985) is 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one is CCn1nc(-c2cccs2)n(C)c1=O.
What is the InChIKey of 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
The InChIKey is BQJKURVSYAWFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-3-12-9(13)11(2)8(10-12)7-5-4-6-14-7/h4-6H,3H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one?
2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one has a molecular weight of 209.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 3075985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).