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

C21H17N5O5 — CID 46263884

IUPAC[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O5/c1-30-17-9-3-2-6-15(17)13-22-21-23-19(18-10-5-11-31-18)24-25(21)20(27)14-7-4-8-16(12-14)26(28)29/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyGNOAWTFRDLTSNK-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.76
Rot. Bonds7

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

[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 46263884) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
PubChem CID46263884
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N5O5/c1-30-17-9-3-2-6-15(17)13-22-21-23-19(18-10-5-11-31-18)24-25(21)20(27)14-7-4-8-16(12-14)26(28)29/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyGNOAWTFRDLTSNK-UHFFFAOYSA-N
XLogP3.76
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 46263880
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428
[3,5-bis[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 1258748
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 5238780
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-fluorophenyl)methanone
CID 71253318
[5-[(3,4-dimethoxyphenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 46263842
[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5160271
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 4686445
[5-[(4-bromophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3-methylphenyl)methanone
CID 23612849
(3-chlorophenyl)-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612702
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone (CID 46263884) is [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone is COc1ccccc1CNc1nc(-c2ccco2)nn1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is GNOAWTFRDLTSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-30-17-9-3-2-6-15(17)13-22-21-23-19(18-10-5-11-31-18)24-25(21)20(27)14-7-4-8-16(12-14)26(28)29/h2-12H,13H2,1H3,(H,22,23,24).
What are the key properties of [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 419.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 46263884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).