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

C12H20N4O3S — CID 9387457

IUPACethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NC(C)C)n1C
InChIInChI=1S/C12H20N4O3S/c1-5-19-11(18)6-9-14-15-12(16(9)4)20-7-10(17)13-8(2)3/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyICQRBXGUGGHOJT-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.54
Rot. Bonds7

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

ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387457) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387457
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Nameethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NC(C)C)n1C
InChIInChI=1S/C12H20N4O3S/c1-5-19-11(18)6-9-14-15-12(16(9)4)20-7-10(17)13-8(2)3/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyICQRBXGUGGHOJT-UHFFFAOYSA-N
XLogP0.54
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 9387457) is ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)NC(C)C)n1C.
What is the InChIKey of ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is ICQRBXGUGGHOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-5-19-11(18)6-9-14-15-12(16(9)4)20-7-10(17)13-8(2)3/h8H,5-7H2,1-4H3,(H,13,17).
What are the key properties of ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 300.38 g/mol, XLogP of 0.54, 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-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).