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

C10H17N5O3S — CID 3768800

IUPACethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)NC(C)C)n1
InChIInChI=1S/C10H17N5O3S/c1-4-18-7(16)5-19-10-13-8(14-15-10)12-9(17)11-6(2)3/h6H,4-5H2,1-3H3,(H3,11,12,13,14,15,17)
InChIKeyAZHYVTGHLXHBLX-UHFFFAOYSA-N
MW287.35 g/mol
LogP0.99
Rot. Bonds6

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

ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3768800) has the molecular formula C10H17N5O3S and a molecular weight of 287.35 g/mol. Its IUPAC name is ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3768800
Molecular FormulaC10H17N5O3S
Molecular Weight287.35 g/mol
Exact Mass287.11
IUPAC Nameethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(NC(=O)NC(C)C)n1
InChIInChI=1S/C10H17N5O3S/c1-4-18-7(16)5-19-10-13-8(14-15-10)12-9(17)11-6(2)3/h6H,4-5H2,1-3H3,(H3,11,12,13,14,15,17)
InChIKeyAZHYVTGHLXHBLX-UHFFFAOYSA-N
XLogP0.99
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3768800) is ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(NC(=O)NC(C)C)n1.
What is the InChIKey of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AZHYVTGHLXHBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3S/c1-4-18-7(16)5-19-10-13-8(14-15-10)12-9(17)11-6(2)3/h6H,4-5H2,1-3H3,(H3,11,12,13,14,15,17).
What are the key properties of ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 287.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(propan-2-ylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3768800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).