Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate

C7H12N4O2 — CID 363000

IUPACethyl 3-(3-amino-1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)CCN1C=NC(=N1)N
InChIInChI=1S/C7H12N4O2/c1-2-13-6(12)3-4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyPTJSXKZQDSTMSW-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.20
Rot. Bonds5

About Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate

Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate (PubChem CID 363000) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethyl 3-(3-amino-1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound NameEthyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate
PubChem CID363000
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nameethyl 3-(3-amino-1,2,4-triazol-1-yl)propanoate
SMILESCCOC(=O)CCN1C=NC(=N1)N
InChIInChI=1S/C7H12N4O2/c1-2-13-6(12)3-4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10)
InChIKeyPTJSXKZQDSTMSW-UHFFFAOYSA-N
XLogP-0.20
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity176

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate?
The IUPAC name of Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate (CID 363000) is ethyl 3-(3-amino-1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate is CCOC(=O)CCN1C=NC(=N1)N.
What is the InChIKey of Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate?
The InChIKey is PTJSXKZQDSTMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-2-13-6(12)3-4-11-5-9-7(8)10-11/h5H,2-4H2,1H3,(H2,8,10).
What are the key properties of Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate?
Ethyl 3-(3-amino-1h-1,2,4-triazol-1-yl)propanoate has a molecular weight of 184.20 g/mol, XLogP of -0.20, 5 rotatable bonds, 1 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-1-yl)propanoate is sourced from PubChem (CID 363000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).