3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane

C24H28N4O2S — CID 75399876

IUPAC3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1ccccc1OCc1nnc(SCCN2CC3CCC(C2)O3)n1-c1ccccc1
InChIInChI=1S/C24H28N4O2S/c1-18-7-5-6-10-22(18)29-17-23-25-26-24(28(23)19-8-3-2-4-9-19)31-14-13-27-15-20-11-12-21(16-27)30-20/h2-10,20-21H,11-17H2,1H3
InChIKeyTZASCUXHINGYIN-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.11
Rot. Bonds8

About 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 75399876) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID75399876
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCc1ccccc1OCc1nnc(SCCN2CC3CCC(C2)O3)n1-c1ccccc1
InChIInChI=1S/C24H28N4O2S/c1-18-7-5-6-10-22(18)29-17-23-25-26-24(28(23)19-8-3-2-4-9-19)31-14-13-27-15-20-11-12-21(16-27)30-20/h2-10,20-21H,11-17H2,1H3
InChIKeyTZASCUXHINGYIN-UHFFFAOYSA-N
XLogP4.11
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

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Launch Full Analysis

Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42978245
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 41184911
5-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 24631345
N-cyclohexyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977604
N-[4-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37284659
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 37284673

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 75399876) is 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane is Cc1ccccc1OCc1nnc(SCCN2CC3CCC(C2)O3)n1-c1ccccc1.
What is the InChIKey of 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is TZASCUXHINGYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-18-7-5-6-10-22(18)29-17-23-25-26-24(28(23)19-8-3-2-4-9-19)31-14-13-27-15-20-11-12-21(16-27)30-20/h2-10,20-21H,11-17H2,1H3.
What are the key properties of 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 436.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 75399876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).