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

C18H25N3O3S — CID 654177

IUPAC1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
InChIInChI=1S/C18H25N3O3S/c1-6-9-21-17(12(2)3)19-20-18(21)25-11-15(22)14-10-13(23-4)7-8-16(14)24-5/h7-8,10,12H,6,9,11H2,1-5H3
InChIKeyAENUORICOLJQPZ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.80
Rot. Bonds9

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

1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 654177) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID654177
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
InChIInChI=1S/C18H25N3O3S/c1-6-9-21-17(12(2)3)19-20-18(21)25-11-15(22)14-10-13(23-4)7-8-16(14)24-5/h7-8,10,12H,6,9,11H2,1-5H3
InChIKeyAENUORICOLJQPZ-UHFFFAOYSA-N
XLogP3.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-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-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
1-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 646823
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-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 654177) is 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AENUORICOLJQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-6-9-21-17(12(2)3)19-20-18(21)25-11-15(22)14-10-13(23-4)7-8-16(14)24-5/h7-8,10,12H,6,9,11H2,1-5H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 363.48 g/mol, XLogP of 3.80, 9 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-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 654177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).