methyl 5-amino-1,2,4-triazole-1-carboxylate

C4H6N4O2 — CID 23262594

IUPACmethyl 5-amino-1,2,4-triazole-1-carboxylate
SMILESCOC(=O)n1ncnc1N
InChIInChI=1S/C4H6N4O2/c1-10-4(9)8-3(5)6-2-7-8/h2H,1H3,(H2,5,6,7)
InChIKeyHOKHLANVBBUNIS-UHFFFAOYSA-N
MW142.12 g/mol
LogP-0.53
Rot. Bonds

About methyl 5-amino-1,2,4-triazole-1-carboxylate

methyl 5-amino-1,2,4-triazole-1-carboxylate (PubChem CID 23262594) has the molecular formula C4H6N4O2 and a molecular weight of 142.12 g/mol. Its IUPAC name is methyl 5-amino-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1,2,4-triazole-1-carboxylate
PubChem CID23262594
Molecular FormulaC4H6N4O2
Molecular Weight142.12 g/mol
Exact Mass142.05
IUPAC Namemethyl 5-amino-1,2,4-triazole-1-carboxylate
SMILESCOC(=O)n1ncnc1N
InChIInChI=1S/C4H6N4O2/c1-10-4(9)8-3(5)6-2-7-8/h2H,1H3,(H2,5,6,7)
InChIKeyHOKHLANVBBUNIS-UHFFFAOYSA-N
XLogP-0.53
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-amino-1,2,4-triazol-1-yl)propan-1-one
CID 23272117
(5-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone
CID 118796828
5-amino-N-propyl-1,2,4-triazole-1-carboxamide
CID 91618502
methyl 5-amino-3-methylpyrazole-1-carboxylate
CID 110459451
(5-amino-1,2,4-triazol-1-yl)-thiophen-2-ylmethanone
CID 69315568
dimethyl 5-aminopyrazole-1,3-dicarboxylate
CID 163321502
methyl 5-amino-3-pyrimidin-4-ylpyrazole-1-carboxylate
CID 58531134
ethyl 2-(5-amino-1,2,4-triazol-1-yl)acetate
CID 63277510
(5-amino-1,2,4-triazol-1-yl)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 843426
2-acetyl-1,2,4-triazole-3-carboxamide
CID 21481196
ethane;2-methyl-1,2,4-triazol-3-amine
CID 167473762
5-amino-1-methoxycarbonylimidazole-4-carboxylic acid
CID 70335918

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1,2,4-triazole-1-carboxylate?
The IUPAC name of methyl 5-amino-1,2,4-triazole-1-carboxylate (CID 23262594) is methyl 5-amino-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for methyl 5-amino-1,2,4-triazole-1-carboxylate?
The canonical SMILES for methyl 5-amino-1,2,4-triazole-1-carboxylate is COC(=O)n1ncnc1N.
What is the InChIKey of methyl 5-amino-1,2,4-triazole-1-carboxylate?
The InChIKey is HOKHLANVBBUNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2/c1-10-4(9)8-3(5)6-2-7-8/h2H,1H3,(H2,5,6,7).
What are the key properties of methyl 5-amino-1,2,4-triazole-1-carboxylate?
methyl 5-amino-1,2,4-triazole-1-carboxylate has a molecular weight of 142.12 g/mol, XLogP of -0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 23262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).