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

C13H16N4O2 — CID 107875389

IUPACmethyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ccc(C(C)(C)C)cn2)n1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)9-5-6-10(14-7-9)17-8-15-11(16-17)12(18)19-4/h5-8H,1-4H3
InChIKeyDSHNYQTZKVCJGR-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.75
Rot. Bonds2

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

methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate (PubChem CID 107875389) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
PubChem CID107875389
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Namemethyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2ccc(C(C)(C)C)cn2)n1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)9-5-6-10(14-7-9)17-8-15-11(16-17)12(18)19-4/h5-8H,1-4H3
InChIKeyDSHNYQTZKVCJGR-UHFFFAOYSA-N
XLogP1.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxycarbonyl-1,2,4-triazol-1-yl)pyrimidine-5-carboxylic acid
CID 113387787
ethane;methyl 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylate
CID 144636551
1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxamide
CID 141138657
methyl 1-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127506
methyl 1-fluoro-1,2,4-triazole-3-carboxylate
CID 143899589
methyl 1-[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 103939012
methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 105368155
methyl 1-(5-chloro-2-formylphenyl)-1,2,4-triazole-3-carboxylate
CID 114844655
methyl 1-[6-[1-(ethylamino)ethyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 83127672
methyl 1-[6-[1-(methylamino)propyl]-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 115939850
1-(5-cyano-2-pyridinyl)-1,2,4-triazole-3-carboxylic acid
CID 175302065
2-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)pyridine
CID 134947582

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate (CID 107875389) is methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(-c2ccc(C(C)(C)C)cn2)n1.
What is the InChIKey of methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is DSHNYQTZKVCJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,3)9-5-6-10(14-7-9)17-8-15-11(16-17)12(18)19-4/h5-8H,1-4H3.
What are the key properties of methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-tert-butyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 107875389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).