2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H18N3O5S- — CID 7409931

IUPAC2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)[O-])nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H19N3O5S/c1-5-18-14(16-17-15(18)24-8-12(19)20)9-6-10(21-2)13(23-4)11(7-9)22-3/h6-7H,5,8H2,1-4H3,(H,19,20)/p-1
InChIKeyUAEQNPOJRHPEAK-UHFFFAOYSA-M
MW352.39 g/mol
LogP0.83
Rot. Bonds8

About 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7409931) has the molecular formula C15H18N3O5S- and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7409931
Molecular FormulaC15H18N3O5S-
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC Name2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)[O-])nnc1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H19N3O5S/c1-5-18-14(16-17-15(18)24-8-12(19)20)9-6-10(21-2)13(23-4)11(7-9)22-3/h6-7H,5,8H2,1-4H3,(H,19,20)/p-1
InChIKeyUAEQNPOJRHPEAK-UHFFFAOYSA-M
XLogP0.83
TPSA98.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1178615
N-(4-chlorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731304
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731352
3-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301882
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301885
2-[[5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6951584
methyl 4-ethyl-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19731281
4-ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 19731265
2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 175995878
2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23913576
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6887064
methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17301892

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7409931) is 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)[O-])nnc1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is UAEQNPOJRHPEAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N3O5S/c1-5-18-14(16-17-15(18)24-8-12(19)20)9-6-10(21-2)13(23-4)11(7-9)22-3/h6-7H,5,8H2,1-4H3,(H,19,20)/p-1.
What are the key properties of 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 352.39 g/mol, XLogP of 0.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7409931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).