ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate

C9H14N4O3 — CID 60982678

IUPACethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c1-2-16-9(15)4-3-8(14)10-5-7-11-6-12-13-7/h6H,2-5H2,1H3,(H,10,14)(H,11,12,13)
InChIKeyXVILBMOJONMZGM-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.24
Rot. Bonds6

About ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate

ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate (PubChem CID 60982678) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate
PubChem CID60982678
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate
SMILESCCOC(=O)CCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O3/c1-2-16-9(15)4-3-8(14)10-5-7-11-6-12-13-7/h6H,2-5H2,1H3,(H,10,14)(H,11,12,13)
InChIKeyXVILBMOJONMZGM-UHFFFAOYSA-N
XLogP-0.24
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 63678962
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
2-(3-ethoxycyclobutyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 103164811
2-(2-ethoxyphenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 60983446
4-amino-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 103155320
3-pyrazol-1-yl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982939
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
CID 61381264
3-(4-bromophenoxy)-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54884764
1-amino-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 65463843
2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate (CID 60982678) is ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate is CCOC(=O)CCC(=O)NCc1ncn[nH]1.
What is the InChIKey of ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate?
The InChIKey is XVILBMOJONMZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-16-9(15)4-3-8(14)10-5-7-11-6-12-13-7/h6H,2-5H2,1H3,(H,10,14)(H,11,12,13).
What are the key properties of ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate?
ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate has a molecular weight of 226.24 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)butanoate is sourced from PubChem (CID 60982678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).