2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone

C17H18N4O2S — CID 3891807

IUPAC2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCOCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1cccs1
InChIInChI=1S/C17H18N4O2S/c1-12-5-7-13(8-6-12)16-19-17(18-10-14-4-3-9-24-14)21(20-16)15(22)11-23-2/h3-9H,10-11H2,1-2H3,(H,18,19,20)
InChIKeyRDXKZVBVAKHSKO-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.21
Rot. Bonds6

About 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone

2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (PubChem CID 3891807) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
PubChem CID3891807
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone
SMILESCOCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1cccs1
InChIInChI=1S/C17H18N4O2S/c1-12-5-7-13(8-6-12)16-19-17(18-10-14-4-3-9-24-14)21(20-16)15(22)11-23-2/h3-9H,10-11H2,1-2H3,(H,18,19,20)
InChIKeyRDXKZVBVAKHSKO-UHFFFAOYSA-N
XLogP3.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone (CID 3891807) is 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is COCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1cccs1.
What is the InChIKey of 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is RDXKZVBVAKHSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-12-5-7-13(8-6-12)16-19-17(18-10-14-4-3-9-24-14)21(20-16)15(22)11-23-2/h3-9H,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone?
2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(4-methylphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 3891807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).