2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one

C13H17N3O2 — CID 12034000

IUPAC2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(Cc2ccc(OC)cc2)n(C)c1=O
InChIInChI=1S/C13H17N3O2/c1-4-16-13(17)15(2)12(14-16)9-10-5-7-11(18-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyKOLMGBPPEQXQDP-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.20
Rot. Bonds4

About 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one

2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 12034000) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID12034000
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCCn1nc(Cc2ccc(OC)cc2)n(C)c1=O
InChIInChI=1S/C13H17N3O2/c1-4-16-13(17)15(2)12(14-16)9-10-5-7-11(18-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyKOLMGBPPEQXQDP-UHFFFAOYSA-N
XLogP1.20
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 59016044
ethyl 5-iodo-2-[(4-methoxyphenyl)methyl]-1-methylimidazole-4-carboxylate
CID 171514554
1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 72869798
[5-[(4-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475262
3-[(4-methoxyphenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393487
(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318529
2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 15959123
4-butan-2-yl-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 56713417
1-ethyl-5-[(4-methoxyphenyl)methyl]-4-methylpyrimidin-2-one
CID 164936124
8-[(4-methoxyphenyl)methoxy]-1,3,7-trimethylpurine-2,6-dione
CID 947545
1-methoxy-4-[(4-propylphenyl)methyl]benzene
CID 67608407
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 12034000) is 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one is CCn1nc(Cc2ccc(OC)cc2)n(C)c1=O.
What is the InChIKey of 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is KOLMGBPPEQXQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-16-13(17)15(2)12(14-16)9-10-5-7-11(18-3)8-6-10/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 247.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 12034000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).