methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate

C11H12N4O2 — CID 112549863

IUPACmethyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ncccc2C)n1
InChIInChI=1S/C11H12N4O2/c1-8-4-3-5-12-9(8)6-15-7-13-10(14-15)11(16)17-2/h3-5,7H,6H2,1-2H3
InChIKeyHTVOPXGMDLQHOM-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.82
Rot. Bonds3

About methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 112549863) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID112549863
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Namemethyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2ncccc2C)n1
InChIInChI=1S/C11H12N4O2/c1-8-4-3-5-12-9(8)6-15-7-13-10(14-15)11(16)17-2/h3-5,7H,6H2,1-2H3
InChIKeyHTVOPXGMDLQHOM-UHFFFAOYSA-N
XLogP0.82
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 4-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophene-2-carboxylate
CID 56887063
methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 112641100
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
methyl 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925124
methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955668
methyl 1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925246
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate (CID 112549863) is methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2ncccc2C)n1.
What is the InChIKey of methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is HTVOPXGMDLQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-4-3-5-12-9(8)6-15-7-13-10(14-15)11(16)17-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 232.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-methyl-2-pyridinyl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 112549863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).