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

C5H8N4O2 — CID 50989155

IUPACmethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate
SMILESCOC(=O)Cc1nc(N)n[nH]1
InChIInChI=1S/C5H8N4O2/c1-11-4(10)2-3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
InChIKeyNUEXMLNHFYUASP-UHFFFAOYSA-N
MW156.15 g/mol
LogP-0.90
Rot. Bonds2

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

methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 50989155) has the molecular formula C5H8N4O2 and a molecular weight of 156.15 g/mol. Its IUPAC name is methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate
PubChem CID50989155
Molecular FormulaC5H8N4O2
Molecular Weight156.15 g/mol
Exact Mass156.06
IUPAC Namemethyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate
SMILESCOC(=O)Cc1nc(N)n[nH]1
InChIInChI=1S/C5H8N4O2/c1-11-4(10)2-3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
InChIKeyNUEXMLNHFYUASP-UHFFFAOYSA-N
XLogP-0.90
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 5-0.90
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
ethyl (5-amino-1H-1,2,4-triazol-3-yl)acetate
CID 2048020
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
(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
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
Ethyl (3-hydroxymethyl-1 h-1,2,4-triazol-5-yl)acetate
CID 84220689

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate (CID 50989155) is methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate is COC(=O)Cc1nc(N)n[nH]1.
What is the InChIKey of methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is NUEXMLNHFYUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-11-4(10)2-3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9).
What are the key properties of methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate?
methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 156.15 g/mol, XLogP of -0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 50989155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).