ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate

C18H25N3O3S — CID 3192352

IUPACethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(Sc1nnc(COc2ccccc2C)n1C)C(C)C
InChIInChI=1S/C18H25N3O3S/c1-6-23-17(22)16(12(2)3)25-18-20-19-15(21(18)5)11-24-14-10-8-7-9-13(14)4/h7-10,12,16H,6,11H2,1-5H3
InChIKeyADXJOQAAGDWDNA-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.38
Rot. Bonds8

About ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 3192352) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID3192352
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Nameethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(Sc1nnc(COc2ccccc2C)n1C)C(C)C
InChIInChI=1S/C18H25N3O3S/c1-6-23-17(22)16(12(2)3)25-18-20-19-15(21(18)5)11-24-14-10-8-7-9-13(14)4/h7-10,12,16H,6,11H2,1-5H3
InChIKeyADXJOQAAGDWDNA-UHFFFAOYSA-N
XLogP3.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
CID 1434888
ethyl (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
CID 1432567
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487042
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 51108351
N-(4-ethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3944669
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1232451
1-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498161
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 1150290
ethyl 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1163229
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2917898
(2R)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2292287

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 3192352) is ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)C(Sc1nnc(COc2ccccc2C)n1C)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is ADXJOQAAGDWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-6-23-17(22)16(12(2)3)25-18-20-19-15(21(18)5)11-24-14-10-8-7-9-13(14)4/h7-10,12,16H,6,11H2,1-5H3.
What are the key properties of ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 363.48 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 3192352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).