ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C8H13N3O3S — CID 60670848

IUPACethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H13N3O3S/c1-3-14-6(12)4-5-15-8-10-9-7(13)11(8)2/h3-5H2,1-2H3,(H,9,13)
InChIKeyQXPOIUPHLOLIIQ-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.15
Rot. Bonds5

About ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 60670848) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID60670848
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Nameethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1n[nH]c(=O)n1C
InChIInChI=1S/C8H13N3O3S/c1-3-14-6(12)4-5-15-8-10-9-7(13)11(8)2/h3-5H2,1-2H3,(H,9,13)
InChIKeyQXPOIUPHLOLIIQ-UHFFFAOYSA-N
XLogP0.15
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl 2-methyl-2-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62883525
3-[2-(2-hydroxyethoxy)ethylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62898655
N-(2-cyanoethyl)-N-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62898450
ethyl 3-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)sulfanylpropanoate
CID 57391986
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 66336779
2-(ethylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanamide
CID 62883171
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
N-(2-amino-4-fluorophenyl)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 60670848) is ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)CCSc1n[nH]c(=O)n1C.
What is the InChIKey of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is QXPOIUPHLOLIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-3-14-6(12)4-5-15-8-10-9-7(13)11(8)2/h3-5H2,1-2H3,(H,9,13).
What are the key properties of ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 231.28 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 60670848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).