4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

C14H19N3O — CID 143015933

IUPAC4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCc1nn(Cc2ccc(C)cc2)c(=O)n1CC
InChIInChI=1S/C14H19N3O/c1-4-13-15-17(14(18)16(13)5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyWKROJAQMZKFGTK-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.98
Rot. Bonds4

About 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one

4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 143015933) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID143015933
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCc1nn(Cc2ccc(C)cc2)c(=O)n1CC
InChIInChI=1S/C14H19N3O/c1-4-13-15-17(14(18)16(13)5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyWKROJAQMZKFGTK-UHFFFAOYSA-N
XLogP1.98
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-5-methyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 71011648
4-ethyl-5-[4-(4-hydroxyphenyl)butyl]-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 59016039
5-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-one
CID 59016044
2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
CID 160624744
2-[(3,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154924794
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
CID 71736557
5-chloro-4-ethyl-3-methyl-1-[(4-methylphenyl)methyl]pyrazole
CID 66023029
ethyl 4-[4-[2-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethyl]phenoxy]butanoate
CID 59016040
3-ethyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 6486274
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 143015933) is 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is CCc1nn(Cc2ccc(C)cc2)c(=O)n1CC.
What is the InChIKey of 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is WKROJAQMZKFGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-13-15-17(14(18)16(13)5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one?
4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 245.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 143015933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).