4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one

C14H20N4O — CID 50964440

IUPAC4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one
SMILESCCN(C)Cc1n[nH]c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C14H20N4O/c1-5-17(4)9-13-15-16-14(19)18(13)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3,(H,16,19)
InChIKeySTZGXEJQTPGOGP-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.63
Rot. Bonds4

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

4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 50964440) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one
PubChem CID50964440
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one
SMILESCCN(C)Cc1n[nH]c(=O)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C14H20N4O/c1-5-17(4)9-13-15-16-14(19)18(13)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3,(H,16,19)
InChIKeySTZGXEJQTPGOGP-UHFFFAOYSA-N
XLogP1.63
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one (CID 50964440) is 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one is CCN(C)Cc1n[nH]c(=O)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is STZGXEJQTPGOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-5-17(4)9-13-15-16-14(19)18(13)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3,(H,16,19).
What are the key properties of 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one?
4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 260.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-3-[[ethyl(methyl)amino]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50964440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).