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

C15H19N3O2S2 — CID 2232918

IUPAC2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCSCc1nnc(SCC(=O)c2ccc(OC)cc2)n1C
InChIInChI=1S/C15H19N3O2S2/c1-4-21-10-14-16-17-15(18(14)2)22-9-13(19)11-5-7-12(20-3)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeyJXKHFBJVRKQVNP-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.05
Rot. Bonds8

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

2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 2232918) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID2232918
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCCSCc1nnc(SCC(=O)c2ccc(OC)cc2)n1C
InChIInChI=1S/C15H19N3O2S2/c1-4-21-10-14-16-17-15(18(14)2)22-9-13(19)11-5-7-12(20-3)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKeyJXKHFBJVRKQVNP-UHFFFAOYSA-N
XLogP3.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone with MolForge

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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
1-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 585545
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645195
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651372
1-(2,5-Dimethoxy-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654177
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide
CID 864297
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578
1-[4-(Difluoromethoxy)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2343341
2-(4-methoxyphenyl)-N-[1-(5-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 2977034
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 16320965
1-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 646823

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 2232918) is 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is CCSCc1nnc(SCC(=O)c2ccc(OC)cc2)n1C.
What is the InChIKey of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is JXKHFBJVRKQVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-4-21-10-14-16-17-15(18(14)2)22-9-13(19)11-5-7-12(20-3)8-6-11/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 337.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2232918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).