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

C15H19N3O3S — CID 647162

IUPACethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC
InChIInChI=1S/C15H19N3O3S/c1-4-18-14(11-6-8-12(20-3)9-7-11)16-17-15(18)22-10-13(19)21-5-2/h6-9H,4-5,10H2,1-3H3
InChIKeyRSAUGBNJBLIMHT-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.63
Rot. Bonds7

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

ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 647162) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID647162
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nameethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC
InChIInChI=1S/C15H19N3O3S/c1-4-18-14(11-6-8-12(20-3)9-7-11)16-17-15(18)22-10-13(19)21-5-2/h6-9H,4-5,10H2,1-3H3
InChIKeyRSAUGBNJBLIMHT-UHFFFAOYSA-N
XLogP2.63
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662996
6-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662468
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
2-[5-(4-Methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 4826240
ethyl (2E)-{[5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}(2-phenylhydrazinylidene)ethanoate
CID 5521242
Methyl 2-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-YL]phenyl ether
CID 1435196
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl ether
CID 2304109
(5-Benzo[1,3]dioxol-5-yl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid cyclohexyl ester
CID 646853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 647162) is ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC.
What is the InChIKey of ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is RSAUGBNJBLIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-4-18-14(11-6-8-12(20-3)9-7-11)16-17-15(18)22-10-13(19)21-5-2/h6-9H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 321.40 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 647162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).