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

C21H23N3O4S — CID 6498166

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O4S/c1-5-24-20(14-6-9-16(26-2)10-7-14)22-23-21(24)29-13-17(25)15-8-11-18(27-3)19(12-15)28-4/h6-12H,5,13H2,1-4H3
InChIKeyANSWDOBDTCQZOK-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.97
Rot. Bonds9

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

1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6498166) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID6498166
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O4S/c1-5-24-20(14-6-9-16(26-2)10-7-14)22-23-21(24)29-13-17(25)15-8-11-18(27-3)19(12-15)28-4/h6-12H,5,13H2,1-4H3
InChIKeyANSWDOBDTCQZOK-UHFFFAOYSA-N
XLogP3.97
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1402438
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
2-[[5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 92644947
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7265876
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 4799378
1-(2,4-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38862602
1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1248029
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
N-[3-[4-ethyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8708121
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 1373489

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6498166) is 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ANSWDOBDTCQZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-24-20(14-6-9-16(26-2)10-7-14)22-23-21(24)29-13-17(25)15-8-11-18(27-3)19(12-15)28-4/h6-12H,5,13H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 413.50 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6498166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).