tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate

C14H20N4O2 — CID 152540333

IUPACtert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate
SMILESCC1=C(N)N(C(=O)OC(C)(C)C)NN1c1ccccc1
InChIInChI=1S/C14H20N4O2/c1-10-12(15)18(13(19)20-14(2,3)4)16-17(10)11-8-6-5-7-9-11/h5-9,16H,15H2,1-4H3
InChIKeyYLKIQUXABYZIQR-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate

tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate (PubChem CID 152540333) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate
PubChem CID152540333
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Nametert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate
SMILESCC1=C(N)N(C(=O)OC(C)(C)C)NN1c1ccccc1
InChIInChI=1S/C14H20N4O2/c1-10-12(15)18(13(19)20-14(2,3)4)16-17(10)11-8-6-5-7-9-11/h5-9,16H,15H2,1-4H3
InChIKeyYLKIQUXABYZIQR-UHFFFAOYSA-N
XLogP2.31
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate (CID 152540333) is tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate is CC1=C(N)N(C(=O)OC(C)(C)C)NN1c1ccccc1.
What is the InChIKey of tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate?
The InChIKey is YLKIQUXABYZIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10-12(15)18(13(19)20-14(2,3)4)16-17(10)11-8-6-5-7-9-11/h5-9,16H,15H2,1-4H3.
What are the key properties of tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate?
tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-methyl-3-phenyl-2H-triazole-1-carboxylate is sourced from PubChem (CID 152540333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).