tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate

C15H20N4O2 — CID 103112802

IUPACtert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate
SMILESCc1cccnc1Cn1nnc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H20N4O2/c1-10-7-6-8-16-12(10)9-19-11(2)13(17-18-19)14(20)21-15(3,4)5/h6-8H,9H2,1-5H3
InChIKeyRYBMMWRHLNLACT-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.29
Rot. Bonds3

About tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate

tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate (PubChem CID 103112802) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate
PubChem CID103112802
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nametert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate
SMILESCc1cccnc1Cn1nnc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C15H20N4O2/c1-10-7-6-8-16-12(10)9-19-11(2)13(17-18-19)14(20)21-15(3,4)5/h6-8H,9H2,1-5H3
InChIKeyRYBMMWRHLNLACT-UHFFFAOYSA-N
XLogP2.29
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569
tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103112684
tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
CID 103112659
5-(2-methylpropyl)-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 102645761
tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate
CID 103112596
tert-butyl 2-[(3-methyl-2-pyridinyl)methylamino]acetate
CID 63305533
2,2,2-trifluoro-1-[1-[(3-methyl-2-pyridinyl)methyl]triazol-4-yl]ethanone
CID 112651297
tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 133061351
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
2-methylpropyl 5-methyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylate
CID 103112869
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate
CID 103104973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate (CID 103112802) is tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate is Cc1cccnc1Cn1nnc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate?
The InChIKey is RYBMMWRHLNLACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10-7-6-8-16-12(10)9-19-11(2)13(17-18-19)14(20)21-15(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate?
tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103112802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).