2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone

C13H15N3O2S — CID 715320

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCc1nc(SCC(=O)c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C13H15N3O2S/c1-3-12-14-13(16-15-12)19-8-11(17)9-4-6-10(18-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,16)
InChIKeyWPJFZHDQSPUZDP-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.35
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 715320) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID715320
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCc1nc(SCC(=O)c2ccc(OC)cc2)n[nH]1
InChIInChI=1S/C13H15N3O2S/c1-3-12-14-13(16-15-12)19-8-11(17)9-4-6-10(18-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,16)
InChIKeyWPJFZHDQSPUZDP-UHFFFAOYSA-N
XLogP2.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457141
5-methyl-3-[(4-propoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 1946665
2-{[5-(4-Ethoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-1-phenylethan-1-one
CID 15991477
5-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 741332
2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide
CID 864297
3-[(4-butoxyphenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 1889597
5-methyl-3-[(4-pentoxyphenyl)methylthio]-1H-1,2,4-triazole
CID 1950636
2-[(4-Amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2111731
5-ethyl-3-[[4-(2-methylpropoxy)phenyl]methylthio]-1H-1,2,4-triazole
CID 799707
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazole
CID 880293
4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457209

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 715320) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is CCc1nc(SCC(=O)c2ccc(OC)cc2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is WPJFZHDQSPUZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-12-14-13(16-15-12)19-8-11(17)9-4-6-10(18-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 277.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 715320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).