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

C9H14N4O3S — CID 3802053

IUPACethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)CC)n1
InChIInChI=1S/C9H14N4O3S/c1-3-6(14)10-8-11-9(13-12-8)17-5-7(15)16-4-2/h3-5H2,1-2H3,(H2,10,11,12,13,14)
InChIKeyDGXDWMJQECQHKC-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.81
Rot. Bonds6

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

ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3802053) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3802053
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Nameethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)CC)n1
InChIInChI=1S/C9H14N4O3S/c1-3-6(14)10-8-11-9(13-12-8)17-5-7(15)16-4-2/h3-5H2,1-2H3,(H2,10,11,12,13,14)
InChIKeyDGXDWMJQECQHKC-UHFFFAOYSA-N
XLogP0.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3802053) is ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(NC(=O)CC)n1.
What is the InChIKey of ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DGXDWMJQECQHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-3-6(14)10-8-11-9(13-12-8)17-5-7(15)16-4-2/h3-5H2,1-2H3,(H2,10,11,12,13,14).
What are the key properties of ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 258.30 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(propanoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3802053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).