3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole

C21H29N3O2S — CID 71905891

IUPAC3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCC2(COc3cccc(COC)c3)CCC2)nnc1C1CC1
InChIInChI=1S/C21H29N3O2S/c1-3-24-19(17-8-9-17)22-23-20(24)27-15-21(10-5-11-21)14-26-18-7-4-6-16(12-18)13-25-2/h4,6-7,12,17H,3,5,8-11,13-15H2,1-2H3
InChIKeySZOVCFZGFLQBRI-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.66
Rot. Bonds10

About 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole

3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 71905891) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole
PubChem CID71905891
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCC2(COc3cccc(COC)c3)CCC2)nnc1C1CC1
InChIInChI=1S/C21H29N3O2S/c1-3-24-19(17-8-9-17)22-23-20(24)27-15-21(10-5-11-21)14-26-18-7-4-6-16(12-18)13-25-2/h4,6-7,12,17H,3,5,8-11,13-15H2,1-2H3
InChIKeySZOVCFZGFLQBRI-UHFFFAOYSA-N
XLogP4.66
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]piperazine
CID 120965786
(3R)-1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]piperidin-3-amine;hydrochloride
CID 120967118
2-N-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-2-N-methylpropane-1,2-diamine
CID 120966267
4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
CID 97063143
2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
CID 65495363
(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
4-ethyl-3-[[3-(methoxymethyl)phenoxy]methyl]-5-methyl-1,2,4-triazole
CID 75517770
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 8724013
N'-acetyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 9378122

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole (CID 71905891) is 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole is CCn1c(SCC2(COc3cccc(COC)c3)CCC2)nnc1C1CC1.
What is the InChIKey of 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is SZOVCFZGFLQBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-24-19(17-8-9-17)22-23-20(24)27-15-21(10-5-11-21)14-26-18-7-4-6-16(12-18)13-25-2/h4,6-7,12,17H,3,5,8-11,13-15H2,1-2H3.
What are the key properties of 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole?
3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 387.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-ethyl-5-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 71905891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).