ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate

C10H18N4O2 — CID 79471915

IUPACethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(N)n[nH]1
InChIInChI=1S/C10H18N4O2/c1-4-10(5-2,8(15)16-6-3)7-12-9(11)14-13-7/h4-6H2,1-3H3,(H3,11,12,13,14)
InChIKeyQZMIGOYKIFECGF-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.01
Rot. Bonds5

About ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate

ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate (PubChem CID 79471915) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate
PubChem CID79471915
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Nameethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)(CC)c1nc(N)n[nH]1
InChIInChI=1S/C10H18N4O2/c1-4-10(5-2,8(15)16-6-3)7-12-9(11)14-13-7/h4-6H2,1-3H3,(H3,11,12,13,14)
InChIKeyQZMIGOYKIFECGF-UHFFFAOYSA-N
XLogP1.01
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (5-amino-1H-1,2,4-triazol-3-yl)acetate
CID 2048020
Ethyl 2-(3-(tert-butyl)-1H-1,2,4-triazol-5-yl)acetate
CID 118344011
ethyl 2-[3-[(2S)-3-methylbutan-2-yl]-1H-1,2,4-triazol-5-yl]propanoate
CID 122577430
ethyl 2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]acetate
CID 18802137
2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid
CID 61347118
ethyl 1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471231
ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471232
ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cycloheptane-1-carboxylate
CID 79471257
ethyl 1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471316
ethyl 1-(5-ethyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79471742
ethyl 1-(3-amino-1H-1,2,4-triazol-5-yl)cyclopentane-1-carboxylate
CID 79471743
ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate
CID 79471825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate?
The IUPAC name of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate (CID 79471915) is ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate.
What is the SMILES notation for ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate?
The canonical SMILES for ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate is CCOC(=O)C(CC)(CC)c1nc(N)n[nH]1.
What is the InChIKey of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate?
The InChIKey is QZMIGOYKIFECGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-4-10(5-2,8(15)16-6-3)7-12-9(11)14-13-7/h4-6H2,1-3H3,(H3,11,12,13,14).
What are the key properties of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate?
ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate has a molecular weight of 226.28 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)-2-ethylbutanoate is sourced from PubChem (CID 79471915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).