5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C24H19N7O5 — CID 132993119

IUPAC5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cn2cc(Cn3cc(C=C4C(=O)NC(=O)NC4=O)c4ccccc43)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H19N7O5/c1-14-15(5-4-8-20(14)31(35)36)11-30-13-17(27-28-30)12-29-10-16(18-6-2-3-7-21(18)29)9-19-22(32)25-24(34)26-23(19)33/h2-10,13H,11-12H2,1H3,(H2,25,26,32,33,34)
InChIKeyAPZPEPYVRCVSFX-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.30
Rot. Bonds6

About 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 132993119) has the molecular formula C24H19N7O5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID132993119
Molecular FormulaC24H19N7O5
Molecular Weight485.46 g/mol
Exact Mass485.14
IUPAC Name5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cn2cc(Cn3cc(C=C4C(=O)NC(=O)NC4=O)c4ccccc43)nn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H19N7O5/c1-14-15(5-4-8-20(14)31(35)36)11-30-13-17(27-28-30)12-29-10-16(18-6-2-3-7-21(18)29)9-19-22(32)25-24(34)26-23(19)33/h2-10,13H,11-12H2,1H3,(H2,25,26,32,33,34)
InChIKeyAPZPEPYVRCVSFX-UHFFFAOYSA-N
XLogP2.30
TPSA154.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 45138065
4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3835932
(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377792
2-nitro-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenolate
CID 7065148
4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
CID 114048925
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
CID 155884554
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108199
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3142014
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240851

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 132993119) is 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(Cn2cc(Cn3cc(C=C4C(=O)NC(=O)NC4=O)c4ccccc43)nn2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is APZPEPYVRCVSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O5/c1-14-15(5-4-8-20(14)31(35)36)11-30-13-17(27-28-30)12-29-10-16(18-6-2-3-7-21(18)29)9-19-22(32)25-24(34)26-23(19)33/h2-10,13H,11-12H2,1H3,(H2,25,26,32,33,34).
What are the key properties of 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 485.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132993119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).