ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate

C12H14N4O2 — CID 83233129

IUPACethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1cccnc1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-15-14-9(2)16(11)8-10-5-4-6-13-7-10/h4-7H,3,8H2,1-2H3
InChIKeyQFPKKAGEIZAHDK-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.21
Rot. Bonds4

About ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate

ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate (PubChem CID 83233129) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
PubChem CID83233129
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nnc(C)n1Cc1cccnc1
InChIInChI=1S/C12H14N4O2/c1-3-18-12(17)11-15-14-9(2)16(11)8-10-5-4-6-13-7-10/h4-7H,3,8H2,1-2H3
InChIKeyQFPKKAGEIZAHDK-UHFFFAOYSA-N
XLogP1.21
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(4-ethylphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 106900020
ethyl 4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83232650
ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 139687280
ethyl 5-propan-2-yl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103105296
ethyl 4-[(2,4-difluorophenyl)methyl]-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231960
ethyl 5-propyl-1-(2-pyridin-3-ylethyl)triazole-4-carboxylate
CID 103106221
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569
2-methyl-1-(pyridin-3-ylmethyl)indole-3-carbohydrazide
CID 91690120
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231513

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate (CID 83233129) is ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nnc(C)n1Cc1cccnc1.
What is the InChIKey of ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is QFPKKAGEIZAHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-18-12(17)11-15-14-9(2)16(11)8-10-5-4-6-13-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate?
ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 83233129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).