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

C16H20ClN3O3S — CID 3705462

IUPACethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(COc2ccc(Cl)c(C)c2)n1C
InChIInChI=1S/C16H20ClN3O3S/c1-4-22-15(21)7-8-24-16-19-18-14(20(16)3)10-23-12-5-6-13(17)11(2)9-12/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyRGCVQCUNVUQGCL-UHFFFAOYSA-N
MW369.87 g/mol
LogP3.40
Rot. Bonds8

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

ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 3705462) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID3705462
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC Nameethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(COc2ccc(Cl)c(C)c2)n1C
InChIInChI=1S/C16H20ClN3O3S/c1-4-22-15(21)7-8-24-16-19-18-14(20(16)3)10-23-12-5-6-13(17)11(2)9-12/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyRGCVQCUNVUQGCL-UHFFFAOYSA-N
XLogP3.40
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1163718
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17305507
N-(4-bromo-2-chlorophenyl)-2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634204
3-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17383120
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17305511
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
methyl 3-[[2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1163715
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3167231
4-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176778
ethyl (2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanoate
CID 1432567

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 3705462) is ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)CCSc1nnc(COc2ccc(Cl)c(C)c2)n1C.
What is the InChIKey of ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is RGCVQCUNVUQGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c1-4-22-15(21)7-8-24-16-19-18-14(20(16)3)10-23-12-5-6-13(17)11(2)9-12/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 369.87 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 3705462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).