ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate

C14H17N3O3 — CID 1473435

IUPACethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C14H17N3O3/c1-4-20-13(18)9-16-14(19)17(11(3)15-16)12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3
InChIKeyJBADWBYBEBGHSQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.21
Rot. Bonds4

About ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 1473435) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID1473435
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C14H17N3O3/c1-4-20-13(18)9-16-14(19)17(11(3)15-16)12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3
InChIKeyJBADWBYBEBGHSQ-UHFFFAOYSA-N
XLogP1.21
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate (CID 1473435) is ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is JBADWBYBEBGHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-20-13(18)9-16-14(19)17(11(3)15-16)12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 275.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 1473435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).