ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate

C19H27N3O3S — CID 1434888

IUPACethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](Sc1nnc(COc2ccc(CC)cc2)n1C)C(C)C
InChIInChI=1S/C19H27N3O3S/c1-6-14-8-10-15(11-9-14)25-12-16-20-21-19(22(16)5)26-17(13(3)4)18(23)24-7-2/h8-11,13,17H,6-7,12H2,1-5H3/t17-/m0/s1
InChIKeyQPHQGCAJBLKFHV-KRWDZBQOSA-N
MW377.51 g/mol
LogP3.64
Rot. Bonds9

About ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate

ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate (PubChem CID 1434888) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
PubChem CID1434888
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Nameethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](Sc1nnc(COc2ccc(CC)cc2)n1C)C(C)C
InChIInChI=1S/C19H27N3O3S/c1-6-14-8-10-15(11-9-14)25-12-16-20-21-19(22(16)5)26-17(13(3)4)18(23)24-7-2/h8-11,13,17H,6-7,12H2,1-5H3/t17-/m0/s1
InChIKeyQPHQGCAJBLKFHV-KRWDZBQOSA-N
XLogP3.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
CID 1432567
ethyl 3-methyl-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3192352
ethyl 2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163703
N-cyclopropyl-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268917
2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 19632129
2-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17305026
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068
N-(4-ethylphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633540
4-[[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126339069
N-(3-chloro-4-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126355066
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19632288
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865041

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate (CID 1434888) is ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate is CCOC(=O)[C@@H](Sc1nnc(COc2ccc(CC)cc2)n1C)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate?
The InChIKey is QPHQGCAJBLKFHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-6-14-8-10-15(11-9-14)25-12-16-20-21-19(22(16)5)26-17(13(3)4)18(23)24-7-2/h8-11,13,17H,6-7,12H2,1-5H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate?
ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate has a molecular weight of 377.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate is sourced from PubChem (CID 1434888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).