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

C17H23N3O3S — CID 646823

IUPAC1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
InChIInChI=1S/C17H23N3O3S/c1-6-20-16(11(2)3)18-19-17(20)24-10-14(21)13-9-12(22-4)7-8-15(13)23-5/h7-9,11H,6,10H2,1-5H3
InChIKeyWOOQWWJBVIXMDB-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.41
Rot. Bonds8

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

1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 646823) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID646823
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
InChIInChI=1S/C17H23N3O3S/c1-6-20-16(11(2)3)18-19-17(20)24-10-14(21)13-9-12(22-4)7-8-15(13)23-5/h7-9,11H,6,10H2,1-5H3
InChIKeyWOOQWWJBVIXMDB-UHFFFAOYSA-N
XLogP3.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-(5-Cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,5-dimethoxy-phenyl)-ethanone
CID 652462
1-(2,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653900
1-(2,5-Dimethoxy-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654177
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248856
1-(2,5-Dimethoxyphenyl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2480666
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 16320965
2-(5-Cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 855132
1-(2,5-dimethoxyphenyl)-2-{[4-methyl-5-(2-thienylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1248885
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-1-(4-methoxyphenyl)ethanone
CID 2232918
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-ethoxy-phenyl)-ethanone
CID 3215014

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 646823) is 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WOOQWWJBVIXMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-6-20-16(11(2)3)18-19-17(20)24-10-14(21)13-9-12(22-4)7-8-15(13)23-5/h7-9,11H,6,10H2,1-5H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 349.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 646823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).