methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate

C12H18N4O5 — CID 107858356

IUPACmethyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C12H18N4O5/c1-7(2)10-13-11(15-14-10)12(19)16(5-8(17)20-3)6-9(18)21-4/h7H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyRDURJLMFCRNMMI-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.28
Rot. Bonds6

About methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate

methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate (PubChem CID 107858356) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate
PubChem CID107858356
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C12H18N4O5/c1-7(2)10-13-11(15-14-10)12(19)16(5-8(17)20-3)6-9(18)21-4/h7H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyRDURJLMFCRNMMI-UHFFFAOYSA-N
XLogP-0.28
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[(1S)-1-[(2-methoxyacetyl)amino]-3-methylbutyl]-1H-1,2,4-triazole-3-carboxylate
CID 125530425
2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80367791
2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80367872
2-[(5-cyclopropyl-1H-1,2,4-triazole-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80367956
2-[(5-propyl-1H-1,2,4-triazole-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80368036
2-[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80375385
methyl 3-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 80378051
5-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80379959
5-ethyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80380011
N-(2-methylpropyl)-5-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80380023
methyl 3-[(5-methyl-1H-1,2,4-triazole-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 80380181
N-(2-hydroxyethyl)-5-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80380949

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate (CID 107858356) is methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)c1n[nH]c(C(C)C)n1.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate?
The InChIKey is RDURJLMFCRNMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-7(2)10-13-11(15-14-10)12(19)16(5-8(17)20-3)6-9(18)21-4/h7H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate?
methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate has a molecular weight of 298.30 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethyl)-(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]acetate is sourced from PubChem (CID 107858356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).