ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate

C9H16N4O3 — CID 13435509

IUPACethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n(N)c1=O
InChIInChI=1S/C9H16N4O3/c1-4-16-7(14)5-12-9(15)13(10)8(11-12)6(2)3/h6H,4-5,10H2,1-3H3
InChIKeyPCOFVGUJNKIOKE-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.55
Rot. Bonds4

About ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate

ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate (PubChem CID 13435509) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate
PubChem CID13435509
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Nameethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C(C)C)n(N)c1=O
InChIInChI=1S/C9H16N4O3/c1-4-16-7(14)5-12-9(15)13(10)8(11-12)6(2)3/h6H,4-5,10H2,1-3H3
InChIKeyPCOFVGUJNKIOKE-UHFFFAOYSA-N
XLogP-0.55
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-amino-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate
CID 13435507
Ethyl 2-(4-amino-5-oxo-3-propyl-1,2,4-triazol-1-yl)acetate
CID 11447517
Ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 13435508

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate (CID 13435509) is ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc(C(C)C)n(N)c1=O.
What is the InChIKey of ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate?
The InChIKey is PCOFVGUJNKIOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-4-16-7(14)5-12-9(15)13(10)8(11-12)6(2)3/h6H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate?
ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate has a molecular weight of 228.25 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 13435509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).