1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C11H11N3O2S — CID 712816

IUPAC1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C11H11N3O2S/c1-16-9-4-2-8(3-5-9)10(15)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeyUAGDMDMGLFBFPG-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.79
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 712816) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID712816
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C11H11N3O2S/c1-16-9-4-2-8(3-5-9)10(15)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14)
InChIKeyUAGDMDMGLFBFPG-UHFFFAOYSA-N
XLogP1.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 712816) is 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is UAGDMDMGLFBFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-16-9-4-2-8(3-5-9)10(15)6-17-11-12-7-13-14-11/h2-5,7H,6H2,1H3,(H,12,13,14).
What are the key properties of 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 249.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 712816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).