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

C23H18ClN5O4 — CID 3585428

IUPAC[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C23H18ClN5O4/c1-33-19-11-9-15(10-12-19)21-26-23(25-14-17-5-2-3-8-20(17)24)28(27-21)22(30)16-6-4-7-18(13-16)29(31)32/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyATLQWZGMZGXNCP-UHFFFAOYSA-N
MW463.88 g/mol
LogP4.82
Rot. Bonds7

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

[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 3585428) has the molecular formula C23H18ClN5O4 and a molecular weight of 463.88 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
PubChem CID3585428
Molecular FormulaC23H18ClN5O4
Molecular Weight463.88 g/mol
Exact Mass463.10
IUPAC Name[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C23H18ClN5O4/c1-33-19-11-9-15(10-12-19)21-26-23(25-14-17-5-2-3-8-20(17)24)28(27-21)22(30)16-6-4-7-18(13-16)29(31)32/h2-13H,14H2,1H3,(H,25,26,27)
InChIKeyATLQWZGMZGXNCP-UHFFFAOYSA-N
XLogP4.82
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4544739
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 5138554
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 5125376
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 4313754
[3-(furan-2-yl)-5-[(2-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 46263884
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
(4-chloro-3-nitrophenyl)-[5-(furan-2-ylmethylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]methanone
CID 5115113
(2-chlorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 22332241
3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 5025726
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 3430070
1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 972144

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone (CID 3585428) is [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone is COc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is ATLQWZGMZGXNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O4/c1-33-19-11-9-15(10-12-19)21-26-23(25-14-17-5-2-3-8-20(17)24)28(27-21)22(30)16-6-4-7-18(13-16)29(31)32/h2-13H,14H2,1H3,(H,25,26,27).
What are the key properties of [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone?
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 463.88 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 3585428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).