methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate

C5H8N4O2 — CID 16754334

IUPACmethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n(C)n1
InChIInChI=1S/C5H8N4O2/c1-9-5(6)7-3(8-9)4(10)11-2/h1-2H3,(H2,6,7,8)
InChIKeyKXZABIPOPAQUIV-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.82
Rot. Bonds1

About methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate

methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 16754334) has the molecular formula C5H8N4O2 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID16754334
Molecular FormulaC5H8N4O2
Molecular Weight156.14 g/mol
Exact Mass156.06
IUPAC Namemethyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(N)n(C)n1
InChIInChI=1S/C5H8N4O2/c1-9-5(6)7-3(8-9)4(10)11-2/h1-2H3,(H2,6,7,8)
InChIKeyKXZABIPOPAQUIV-UHFFFAOYSA-N
XLogP-0.82
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate (CID 16754334) is methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(N)n(C)n1.
What is the InChIKey of methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is KXZABIPOPAQUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2/c1-9-5(6)7-3(8-9)4(10)11-2/h1-2H3,(H2,6,7,8).
What are the key properties of methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate?
methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 156.14 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 16754334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).