4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole

C17H23N3O3S — CID 97063143

IUPAC4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
SMILESCOCc1cccc(OCC2(Cn3cnnc3[S@](C)=O)CCC2)c1
InChIInChI=1S/C17H23N3O3S/c1-22-10-14-5-3-6-15(9-14)23-12-17(7-4-8-17)11-20-13-18-19-16(20)24(2)21/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3/t24-/m0/s1
InChIKeyQASSSPNRUQSGED-DEOSSOPVSA-N
MW349.46 g/mol
LogP2.41
Rot. Bonds8

About 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole

4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole (PubChem CID 97063143) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
PubChem CID97063143
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
SMILESCOCc1cccc(OCC2(Cn3cnnc3[S@](C)=O)CCC2)c1
InChIInChI=1S/C17H23N3O3S/c1-22-10-14-5-3-6-15(9-14)23-12-17(7-4-8-17)11-20-13-18-19-16(20)24(2)21/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3/t24-/m0/s1
InChIKeyQASSSPNRUQSGED-DEOSSOPVSA-N
XLogP2.41
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole with MolForge

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Related Compounds

1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]piperazine
CID 120965786
(2R)-1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-2-methylpiperazine;hydrochloride
CID 120966660
[1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120967314
(3R)-1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]piperidin-3-amine;hydrochloride
CID 120967118
2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
CID 65495363
2-N-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-2-N-methylpropane-1,2-diamine
CID 120966267
3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole
CID 71905891
N'-hydroxy-2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanimidamide
CID 77070744
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318
(5R)-5-(2,5-dimethylfuran-3-yl)-3-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]methyl]-5-methylimidazolidine-2,4-dione
CID 97067887
5-(2,5-dimethylfuran-3-yl)-3-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]methyl]-5-methylimidazolidine-2,4-dione
CID 71905884
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3-ethylbenzene
CID 65001286

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
The IUPAC name of 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole (CID 97063143) is 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole.
What is the SMILES notation for 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
The canonical SMILES for 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole is COCc1cccc(OCC2(Cn3cnnc3[S@](C)=O)CCC2)c1.
What is the InChIKey of 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
The InChIKey is QASSSPNRUQSGED-DEOSSOPVSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-22-10-14-5-3-6-15(9-14)23-12-17(7-4-8-17)11-20-13-18-19-16(20)24(2)21/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole?
4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole has a molecular weight of 349.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole is sourced from PubChem (CID 97063143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).