methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate

C13H15N3O3 — CID 6710836

IUPACmethyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C13H15N3O3/c1-8(2)9-4-6-10(7-5-9)16-12(17)11(14-15-16)13(18)19-3/h4-8,15H,1-3H3
InChIKeyJGHGCDKPPJFHLC-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.47
Rot. Bonds3

About methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate

methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate (PubChem CID 6710836) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate
PubChem CID6710836
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C13H15N3O3/c1-8(2)9-4-6-10(7-5-9)16-12(17)11(14-15-16)13(18)19-3/h4-8,15H,1-3H3
InChIKeyJGHGCDKPPJFHLC-UHFFFAOYSA-N
XLogP1.47
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate (CID 6710836) is methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(-c2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is JGHGCDKPPJFHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(2)9-4-6-10(7-5-9)16-12(17)11(14-15-16)13(18)19-3/h4-8,15H,1-3H3.
What are the key properties of methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate?
methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(4-propan-2-ylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 6710836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).