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

C15H19N3O2S — CID 126092601

IUPACethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H19N3O2S/c1-5-20-14(19)9-21-15-17-16-12(4)18(15)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3
InChIKeyGOIYIOMRDHFFRI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.85
Rot. Bonds5

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

ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 126092601) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID126092601
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Nameethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H19N3O2S/c1-5-20-14(19)9-21-15-17-16-12(4)18(15)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3
InChIKeyGOIYIOMRDHFFRI-UHFFFAOYSA-N
XLogP2.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333847
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2517582
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
ethyl N-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7257180
ethyl 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 646397
1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24523890
4-(3,4-dimethylphenyl)-3-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 126128169
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
2-[[4-(4-carbamoylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074490
ethyl 2-[[3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetate
CID 3435685
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
ethyl 2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 126092601) is ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(C)n1-c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GOIYIOMRDHFFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-5-20-14(19)9-21-15-17-16-12(4)18(15)13-7-6-10(2)11(3)8-13/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 305.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 126092601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).