2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

C18H18N6O3 — CID 14686834

IUPAC2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCN(C)c1ccc(/C=N/n2ncn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C18H18N6O3/c1-21(2)16-7-3-14(4-8-16)11-19-23-18(25)22(13-20-23)12-15-5-9-17(10-6-15)24(26)27/h3-11,13H,12H2,1-2H3/b19-11+
InChIKeyKYJVORAPILTDHM-YBFXNURJSA-N
MW366.38 g/mol
LogP1.95
Rot. Bonds6

About 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one

2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 14686834) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
PubChem CID14686834
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
SMILESCN(C)c1ccc(/C=N/n2ncn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C18H18N6O3/c1-21(2)16-7-3-14(4-8-16)11-19-23-18(25)22(13-20-23)12-15-5-9-17(10-6-15)24(26)27/h3-11,13H,12H2,1-2H3/b19-11+
InChIKeyKYJVORAPILTDHM-YBFXNURJSA-N
XLogP1.95
TPSA98.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline
CID 5182249
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
CID 88606626
1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
CID 54013634
4-(dimethylamino)benzaldehyde;(4-nitrophenyl)hydrazine
CID 87898824
N-(3-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 771840
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 909373
2-N-[[4-(dimethylamino)phenyl]methylideneamino]-4-N-(2-methylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4668408
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
(2Z,5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 16963431
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
CID 135714041

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one (CID 14686834) is 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is CN(C)c1ccc(/C=N/n2ncn(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1.
What is the InChIKey of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is KYJVORAPILTDHM-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-21(2)16-7-3-14(4-8-16)11-19-23-18(25)22(13-20-23)12-15-5-9-17(10-6-15)24(26)27/h3-11,13H,12H2,1-2H3/b19-11+.
What are the key properties of 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one?
2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 366.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 14686834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).