[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone

C22H20N6O4 — CID 46263862

IUPAC[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20N6O4/c1-26(2)16-11-9-15(10-12-16)14-23-22-24-20(19-8-5-13-32-19)25-27(22)21(29)17-6-3-4-7-18(17)28(30)31/h3-13H,14H2,1-2H3,(H,23,24,25)
InChIKeySZQPXFCRENUPFG-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.81
Rot. Bonds7

About [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone

[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone (PubChem CID 46263862) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone
PubChem CID46263862
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone
SMILESCN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H20N6O4/c1-26(2)16-11-9-15(10-12-16)14-23-22-24-20(19-8-5-13-32-19)25-27(22)21(29)17-6-3-4-7-18(17)28(30)31/h3-13H,14H2,1-2H3,(H,23,24,25)
InChIKeySZQPXFCRENUPFG-UHFFFAOYSA-N
XLogP3.81
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone (CID 46263862) is [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone is CN(C)c1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is SZQPXFCRENUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-26(2)16-11-9-15(10-12-16)14-23-22-24-20(19-8-5-13-32-19)25-27(22)21(29)17-6-3-4-7-18(17)28(30)31/h3-13H,14H2,1-2H3,(H,23,24,25).
What are the key properties of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone?
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 432.44 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(dimethylamino)phenyl]methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 46263862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).