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

C7H12N4O2 — CID 53214348

IUPACethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)CCc1nc(N)n[nH]1
InChIInChI=1S/C7H12N4O2/c1-2-13-6(12)4-3-5-9-7(8)11-10-5/h2-4H2,1H3,(H3,8,9,10,11)
InChIKeyFIQKVDGJRUHWRN-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.12
Rot. Bonds4

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

ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 53214348) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
PubChem CID53214348
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)CCc1nc(N)n[nH]1
InChIInChI=1S/C7H12N4O2/c1-2-13-6(12)4-3-5-9-7(8)11-10-5/h2-4H2,1H3,(H3,8,9,10,11)
InChIKeyFIQKVDGJRUHWRN-UHFFFAOYSA-N
XLogP-0.12
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 7730544
3-(5-amino-4H-1,2,4-triazol-3-yl)propanoic acid
CID 25248730
ethyl (5-amino-1H-1,2,4-triazol-3-yl)acetate
CID 2048020
methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
CID 50989155
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate hydrochloride
CID 137943343
ethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
CID 16463050
lithium(1+) 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
CID 155822257
ethyl 2-{5-[(ethoxycarbonyl)methyl]-1H-1,2,4-triazol-3-yl}acetate
CID 720080
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 57708873
tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate
CID 157330872
3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 172605828
methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
CID 51138333

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate (CID 53214348) is ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate is CCOC(=O)CCc1nc(N)n[nH]1.
What is the InChIKey of ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is FIQKVDGJRUHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-13-6(12)4-3-5-9-7(8)11-10-5/h2-4H2,1H3,(H3,8,9,10,11).
What are the key properties of ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate?
ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 184.20 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 53214348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).