methyl 5-formyl-1-methyltriazole-4-carboxylate

C6H7N3O3 — CID 162341133

IUPACmethyl 5-formyl-1-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C)c1C=O
InChIInChI=1S/C6H7N3O3/c1-9-4(3-10)5(7-8-9)6(11)12-2/h3H,1-2H3
InChIKeyKCDJUZFUSFPGJO-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.59
Rot. Bonds2

About methyl 5-formyl-1-methyltriazole-4-carboxylate

methyl 5-formyl-1-methyltriazole-4-carboxylate (PubChem CID 162341133) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is methyl 5-formyl-1-methyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-1-methyltriazole-4-carboxylate
PubChem CID162341133
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Namemethyl 5-formyl-1-methyltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C)c1C=O
InChIInChI=1S/C6H7N3O3/c1-9-4(3-10)5(7-8-9)6(11)12-2/h3H,1-2H3
InChIKeyKCDJUZFUSFPGJO-UHFFFAOYSA-N
XLogP-0.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-1-methyltriazole-4-carboxylate?
The IUPAC name of methyl 5-formyl-1-methyltriazole-4-carboxylate (CID 162341133) is methyl 5-formyl-1-methyltriazole-4-carboxylate.
What is the SMILES notation for methyl 5-formyl-1-methyltriazole-4-carboxylate?
The canonical SMILES for methyl 5-formyl-1-methyltriazole-4-carboxylate is COC(=O)c1nnn(C)c1C=O.
What is the InChIKey of methyl 5-formyl-1-methyltriazole-4-carboxylate?
The InChIKey is KCDJUZFUSFPGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-9-4(3-10)5(7-8-9)6(11)12-2/h3H,1-2H3.
What are the key properties of methyl 5-formyl-1-methyltriazole-4-carboxylate?
methyl 5-formyl-1-methyltriazole-4-carboxylate has a molecular weight of 169.14 g/mol, XLogP of -0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-1-methyltriazole-4-carboxylate is sourced from PubChem (CID 162341133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).