2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H25N3O3S — CID 53263444

IUPAC2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(COc2ccc(C)cc2C(C)(C)C)nnc1SCC(=O)O
InChIInChI=1S/C18H25N3O3S/c1-6-21-15(19-20-17(21)25-11-16(22)23)10-24-14-8-7-12(2)9-13(14)18(3,4)5/h7-9H,6,10-11H2,1-5H3,(H,22,23)
InChIKeyBXGKPFLESZMUOZ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.66
Rot. Bonds7

About 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 53263444) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID53263444
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(COc2ccc(C)cc2C(C)(C)C)nnc1SCC(=O)O
InChIInChI=1S/C18H25N3O3S/c1-6-21-15(19-20-17(21)25-11-16(22)23)10-24-14-8-7-12(2)9-13(14)18(3,4)5/h7-9H,6,10-11H2,1-5H3,(H,22,23)
InChIKeyBXGKPFLESZMUOZ-UHFFFAOYSA-N
XLogP3.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307694
2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864116
2-[[4-ethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945400
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4543869
N-benzyl-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4543388
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1249480
N-(2,4-difluorophenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643454
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126362116
2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 5213194
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 17304167
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126370636
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 126175432

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 53263444) is 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(COc2ccc(C)cc2C(C)(C)C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BXGKPFLESZMUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-6-21-15(19-20-17(21)25-11-16(22)23)10-24-14-8-7-12(2)9-13(14)18(3,4)5/h7-9H,6,10-11H2,1-5H3,(H,22,23).
What are the key properties of 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 363.48 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-tert-butyl-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 53263444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).