ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate

C13H15N3O3 — CID 159608029

IUPACethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C13H15N3O3/c1-3-19-13(18)11-12(17)16(15-14-11)8-10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3
InChIKeyUSXFWDNTBDBULQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.10
Rot. Bonds4

About ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate

ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (PubChem CID 159608029) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
PubChem CID159608029
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C13H15N3O3/c1-3-19-13(18)11-12(17)16(15-14-11)8-10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3
InChIKeyUSXFWDNTBDBULQ-UHFFFAOYSA-N
XLogP1.10
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 94830102
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-2H-triazole-4-carboxylate
CID 86601204
ethyl 1-(4-chlorophenyl)-5-oxo-2H-triazole-4-carboxylate
CID 2738965
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 101389640
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 2-methyl-1-[(4-methylphenyl)methyl]diazete-3-carboxylate
CID 170746116
ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135449426
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 5-oxo-3H-triazolo[1,5-c]quinazoline-1-carboxylate
CID 177234656
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (CID 159608029) is ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is USXFWDNTBDBULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-19-13(18)11-12(17)16(15-14-11)8-10-6-4-9(2)5-7-10/h4-7,15H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 159608029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).