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

C21H16ClN5O5 — CID 5115113

IUPAC(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H16ClN5O5/c1-31-15-7-4-13(5-8-15)19-24-21(23-12-16-3-2-10-32-16)26(25-19)20(28)14-6-9-17(22)18(11-14)27(29)30/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyJUYGSSDFJJQUPX-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.41
Rot. Bonds7

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

(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone (PubChem CID 5115113) has the molecular formula C21H16ClN5O5 and a molecular weight of 453.84 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
PubChem CID5115113
Molecular FormulaC21H16ClN5O5
Molecular Weight453.84 g/mol
Exact Mass453.08
IUPAC Name(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H16ClN5O5/c1-31-15-7-4-13(5-8-15)19-24-21(23-12-16-3-2-10-32-16)26(25-19)20(28)14-6-9-17(22)18(11-14)27(29)30/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyJUYGSSDFJJQUPX-UHFFFAOYSA-N
XLogP4.41
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.41
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-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1296965
(4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone
CID 3928969
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428
[5-(furan-2-ylmethylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 2972077
[5-(furan-2-ylmethylamino)-3-phenyl-1,2,4-triazol-1-yl]-phenylmethanone
CID 3974873
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209
(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150
[3-(furan-2-yl)-5-[(5-methylfuran-2-yl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 46263811
[5-[(4-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 5238780

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone (CID 5115113) is (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone is COc1ccc(-c2nc(NCc3ccco3)n(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
The InChIKey is JUYGSSDFJJQUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O5/c1-31-15-7-4-13(5-8-15)19-24-21(23-12-16-3-2-10-32-16)26(25-19)20(28)14-6-9-17(22)18(11-14)27(29)30/h2-11H,12H2,1H3,(H,23,24,25).
What are the key properties of (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 453.84 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 5115113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).