tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate

C11H13N5O2 — CID 165477282

IUPACtert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]nc1-c1ncccn1
InChIInChI=1S/C11H13N5O2/c1-11(2,3)18-10(17)8-7(14-16-15-8)9-12-5-4-6-13-9/h4-6H,1-3H3,(H,14,15,16)
InChIKeyAJEUSMSBCCRHJT-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.22
Rot. Bonds2

About tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate

tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate (PubChem CID 165477282) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate
PubChem CID165477282
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nametert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1n[nH]nc1-c1ncccn1
InChIInChI=1S/C11H13N5O2/c1-11(2,3)18-10(17)8-7(14-16-15-8)9-12-5-4-6-13-9/h4-6H,1-3H3,(H,14,15,16)
InChIKeyAJEUSMSBCCRHJT-UHFFFAOYSA-N
XLogP1.22
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate
CID 165477206
tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate
CID 165477270
tert-butyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 133061351
tert-butyl 3-prop-2-enylpyridine-2-carboxylate
CID 139490009
tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate
CID 165477286
(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]methyl]-3-methylsulfanylpropanoic acid
CID 166169431
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
methyl 5-(1H-imidazol-2-yl)-2H-triazole-4-carboxylate
CID 165467047
1-(5-pyridin-2-yl-2H-triazol-4-yl)ethanone
CID 82372895
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
tert-butyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325005
tert-butyl 3-[3-(3-chloropropoxy)-2-methylphenyl]pyridine-2-carboxylate
CID 176655923

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate (CID 165477282) is tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate is CC(C)(C)OC(=O)c1n[nH]nc1-c1ncccn1.
What is the InChIKey of tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate?
The InChIKey is AJEUSMSBCCRHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-11(2,3)18-10(17)8-7(14-16-15-8)9-12-5-4-6-13-9/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate?
tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate is sourced from PubChem (CID 165477282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).