methyl 3-cyano-1,2,4-triazole-3-carboxylate

C5H4N4O2 — CID 154639046

IUPACmethyl 3-cyano-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)C1(C#N)N=CN=N1
InChIInChI=1S/C5H4N4O2/c1-11-4(10)5(2-6)7-3-8-9-5/h3H,1H3
InChIKeyRPMSDLSGADVUTH-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.13
Rot. Bonds1

About methyl 3-cyano-1,2,4-triazole-3-carboxylate

methyl 3-cyano-1,2,4-triazole-3-carboxylate (PubChem CID 154639046) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is methyl 3-cyano-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-1,2,4-triazole-3-carboxylate
PubChem CID154639046
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Namemethyl 3-cyano-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)C1(C#N)N=CN=N1
InChIInChI=1S/C5H4N4O2/c1-11-4(10)5(2-6)7-3-8-9-5/h3H,1H3
InChIKeyRPMSDLSGADVUTH-UHFFFAOYSA-N
XLogP-0.13
TPSA87.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 3-cyano-1,2,4-triazole-3-carboxylate (CID 154639046) is methyl 3-cyano-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 3-cyano-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 3-cyano-1,2,4-triazole-3-carboxylate is COC(=O)C1(C#N)N=CN=N1.
What is the InChIKey of methyl 3-cyano-1,2,4-triazole-3-carboxylate?
The InChIKey is RPMSDLSGADVUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c1-11-4(10)5(2-6)7-3-8-9-5/h3H,1H3.
What are the key properties of methyl 3-cyano-1,2,4-triazole-3-carboxylate?
methyl 3-cyano-1,2,4-triazole-3-carboxylate has a molecular weight of 152.11 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 154639046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).