methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C21H23N3O4S — CID 7814008

IUPACmethyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(S[C@H](C)C(=O)OC)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-5-28-18-12-8-16(9-13-18)24-19(15-6-10-17(26-3)11-7-15)22-23-21(24)29-14(2)20(25)27-4/h6-14H,5H2,1-4H3/t14-/m1/s1
InChIKeyGIKLDFLOUKATFP-CQSZACIVSA-N
MW413.50 g/mol
LogP4.00
Rot. Bonds8

About methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 7814008) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID7814008
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namemethyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(S[C@H](C)C(=O)OC)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-5-28-18-12-8-16(9-13-18)24-19(15-6-10-17(26-3)11-7-15)22-23-21(24)29-14(2)20(25)27-4/h6-14H,5H2,1-4H3/t14-/m1/s1
InChIKeyGIKLDFLOUKATFP-CQSZACIVSA-N
XLogP4.00
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 17399916
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7561887
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
2-[[5-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3324144
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 7814008) is methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOc1ccc(-n2c(S[C@H](C)C(=O)OC)nnc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is GIKLDFLOUKATFP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-28-18-12-8-16(9-13-18)24-19(15-6-10-17(26-3)11-7-15)22-23-21(24)29-14(2)20(25)27-4/h6-14H,5H2,1-4H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 413.50 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 7814008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).