ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate

C12H20N4O3 — CID 107858351

IUPACethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H20N4O3/c1-6-19-8(17)7-16(5)10(18)9-13-11(15-14-9)12(2,3)4/h6-7H2,1-5H3,(H,13,14,15)
InChIKeyMRDPONFGLKVTJB-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.74
Rot. Bonds4

About ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate

ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate (PubChem CID 107858351) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate
PubChem CID107858351
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H20N4O3/c1-6-19-8(17)7-16(5)10(18)9-13-11(15-14-9)12(2,3)4/h6-7H2,1-5H3,(H,13,14,15)
InChIKeyMRDPONFGLKVTJB-UHFFFAOYSA-N
XLogP0.74
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate (CID 107858351) is ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate?
The InChIKey is MRDPONFGLKVTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-6-19-8(17)7-16(5)10(18)9-13-11(15-14-9)12(2,3)4/h6-7H2,1-5H3,(H,13,14,15).
What are the key properties of ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate?
ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate has a molecular weight of 268.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-methylamino]acetate is sourced from PubChem (CID 107858351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).