3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate

C19H20N4O2 — CID 135610465

IUPAC3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate
SMILESCC[n+]1[nH]n(-c2ccc(C)cc2)c(=O)c1/C([O-])=N/c1ccc(C)cc1
InChIInChI=1S/C19H20N4O2/c1-4-22-17(18(24)20-15-9-5-13(2)6-10-15)19(25)23(21-22)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3,(H-,20,21,24,25)
InChIKeyBLQPAOBKEUFYAR-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.53
Rot. Bonds4

About 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate

3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate (PubChem CID 135610465) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate.

Molecular Properties

Compound Name3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate
PubChem CID135610465
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate
SMILESCC[n+]1[nH]n(-c2ccc(C)cc2)c(=O)c1/C([O-])=N/c1ccc(C)cc1
InChIInChI=1S/C19H20N4O2/c1-4-22-17(18(24)20-15-9-5-13(2)6-10-15)19(25)23(21-22)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3,(H-,20,21,24,25)
InChIKeyBLQPAOBKEUFYAR-UHFFFAOYSA-N
XLogP1.53
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,1-bis(4-methylphenyl)-5-oxo-2H-triazole-4-carboximidate
CID 135482464
4-(hydroxymethyl)-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 115068748
azane;2-(4-methylphenyl)guanidine
CID 172751004
ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 125453865
N-methyl-1-[(E)-(4-methylphenyl)methylideneamino]-5-oxo-3-phenacyl-2H-triazol-3-ium-4-carboximidate
CID 135637295
3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117124325
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
5-[C-ethyl-N-(4-propan-2-ylphenyl)carbonimidoyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 3726792
5-methyl-2-(4-methylphenyl)-1H-indazol-3-one
CID 617153
1-diethoxyphosphoryl-N,N'-bis(4-methylphenyl)methanimidamide
CID 15001480
4-[1-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]benzoic acid
CID 3254976
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
CID 687875

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate?
The IUPAC name of 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate (CID 135610465) is 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate.
What is the SMILES notation for 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate?
The canonical SMILES for 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate is CC[n+]1[nH]n(-c2ccc(C)cc2)c(=O)c1/C([O-])=N/c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate?
The InChIKey is BLQPAOBKEUFYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-4-22-17(18(24)20-15-9-5-13(2)6-10-15)19(25)23(21-22)16-11-7-14(3)8-12-16/h5-12H,4H2,1-3H3,(H-,20,21,24,25).
What are the key properties of 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate?
3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate has a molecular weight of 336.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N,1-bis(4-methylphenyl)-5-oxo-2H-triazol-3-ium-4-carboximidate is sourced from PubChem (CID 135610465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).