tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate

C11H15N5O2 — CID 165477270

IUPACtert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate
SMILESCn1cncc1-c1n[nH]nc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15N5O2/c1-11(2,3)18-10(17)9-8(13-15-14-9)7-5-12-6-16(7)4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyZDJJCRLRDFFGMK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.16
Rot. Bonds2

About tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate

tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate (PubChem CID 165477270) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate
PubChem CID165477270
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Nametert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate
SMILESCn1cncc1-c1n[nH]nc1C(=O)OC(C)(C)C
InChIInChI=1S/C11H15N5O2/c1-11(2,3)18-10(17)9-8(13-15-14-9)7-5-12-6-16(7)4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyZDJJCRLRDFFGMK-UHFFFAOYSA-N
XLogP1.16
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-pyrimidin-2-yl-2H-triazole-4-carboxylate
CID 165477282
tert-butyl 5-(4-methylthiophen-2-yl)-2H-triazole-4-carboxylate
CID 165477206
tert-butyl 4-benzyl-3-(3-methylimidazol-4-yl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10043647
tert-butyl N-[2-(3-methylimidazol-4-yl)propan-2-yl]carbamate
CID 114703715
tert-butyl 5-(3-bicyclo[3.1.0]hexanyl)-2H-triazole-4-carboxylate
CID 165477286
tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
ethyl 1-methyl-5-(3-methylimidazol-4-yl)-1,2,4-triazole-3-carboxylate
CID 103512045
methyl 4-(3-methylimidazol-4-yl)-1,3-thiazole-2-carboxylate
CID 172595710
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazole-4-carboxylate
CID 167225515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate (CID 165477270) is tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate is Cn1cncc1-c1n[nH]nc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
The InChIKey is ZDJJCRLRDFFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-11(2,3)18-10(17)9-8(13-15-14-9)7-5-12-6-16(7)4/h5-6H,1-4H3,(H,13,14,15).
What are the key properties of tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate?
tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methylimidazol-4-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165477270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).