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

C6H10N4O2 — CID 2048020

IUPACethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(N)n[nH]1
InChIInChI=1S/C6H10N4O2/c1-2-12-5(11)3-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10)
InChIKeyNWORJPBMFMZKAQ-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.51
Rot. Bonds3

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

ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 2048020) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate
PubChem CID2048020
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Nameethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(N)n[nH]1
InChIInChI=1S/C6H10N4O2/c1-2-12-5(11)3-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10)
InChIKeyNWORJPBMFMZKAQ-UHFFFAOYSA-N
XLogP-0.51
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Amino-1H-1,2,4-triazol-5-yl)acetic acid
CID 566585
ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 7730544
2-(3-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 7019477
ethyl 2-(1H-1,2,4-triazol-5-yl)acetate
CID 1263675
methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
CID 50989155
(5-Amino-4H-1,2,4-triazol-3-yl)acetic acid hydrate
CID 75530731
ethyl 2-(3-ethyl-1H-1,2,4-triazol-5-yl)acetate
CID 16463050
diethyl 2-(3-fluoro-1H-1,2,4-triazol-5-yl)propanedioate
CID 134990053
ethyl 2-{5-[(ethoxycarbonyl)methyl]-1H-1,2,4-triazol-3-yl}acetate
CID 720080
(5-trifluoromethyl-2H-[1,2,4]triazol-3-yl)-acetic acid methyl ester
CID 58189158
ethyl 2-(3-nitro-1H-1,2,4-triazol-5-yl)acetate
CID 135469020
2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)acetate
CID 137244196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate (CID 2048020) is ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate is CCOC(=O)Cc1nc(N)n[nH]1.
What is the InChIKey of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is NWORJPBMFMZKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-2-12-5(11)3-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10).
What are the key properties of ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
ethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 170.17 g/mol, XLogP of -0.51, 3 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)acetate is sourced from PubChem (CID 2048020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).