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

C16H20N4O3S — CID 866660

IUPACethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C
InChIInChI=1S/C16H20N4O3S/c1-4-23-14(21)10-24-16-19-18-13(20(16)3)9-17-15(22)12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,17,22)
InChIKeyDKYJJUXLJVGTHS-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.71
Rot. Bonds7

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

ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 866660) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID866660
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C
InChIInChI=1S/C16H20N4O3S/c1-4-23-14(21)10-24-16-19-18-13(20(16)3)9-17-15(22)12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,17,22)
InChIKeyDKYJJUXLJVGTHS-UHFFFAOYSA-N
XLogP1.71
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159444
N-[1-(4-ethyl-5-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2995925
N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
CID 6497721
N'-{2-[(5-Isopropyl-4-methyl-1,2,4-triazol-3-YL)sulfanyl]acetyl}-3-methylbenzohydrazide
CID 3217135
ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
Ethyl 2-[[4-methyl-5-[[(4-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159412
4-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 2946605
Ethyl 2-[[4-methyl-5-[[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3239114
3-methyl-N-{[4-methyl-5-({2-oxo-2-[(1-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
CID 4316236
N-[1-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6459481
N-[1-(5-Cyclopentylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-ethyl]-2-fluoro-benzamide
CID 6495947
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 866660) is ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C.
What is the InChIKey of ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DKYJJUXLJVGTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-4-23-14(21)10-24-16-19-18-13(20(16)3)9-17-15(22)12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,17,22).
What are the key properties of ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 348.43 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 866660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).