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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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).