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

C20H21N3O4S — CID 17399916

IUPACmethyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N3O4S/c1-13(19(24)27-4)28-20-22-21-18(14-6-5-7-17(12-14)26-3)23(20)15-8-10-16(25-2)11-9-15/h5-13H,1-4H3
InChIKeyUMDTVOKBXOVDSF-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.61
Rot. Bonds7

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

methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 17399916) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID17399916
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N3O4S/c1-13(19(24)27-4)28-20-22-21-18(14-6-5-7-17(12-14)26-3)23(20)15-8-10-16(25-2)11-9-15/h5-13H,1-4H3
InChIKeyUMDTVOKBXOVDSF-UHFFFAOYSA-N
XLogP3.61
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-(3-methoxyphenyl)-4-(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-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
(2S)-N-carbamoyl-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40942580
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18076529
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42973810
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 40621837
3-(3-methoxyphenyl)-4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 4832987
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 17399916) is methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is UMDTVOKBXOVDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(19(24)27-4)28-20-22-21-18(14-6-5-7-17(12-14)26-3)23(20)15-8-10-16(25-2)11-9-15/h5-13H,1-4H3.
What are the key properties of methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 399.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 17399916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).