N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide

C24H19Br2N5O4 — CID 166347389

IUPACN-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide
SMILESO=C(NCc1cc(Br)cc(Br)c1)c1cccc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)c1
InChIInChI=1S/C24H19Br2N5O4/c25-19-9-17(10-20(26)11-19)12-27-24(32)18-3-1-2-16(8-18)13-30-14-21(28-29-30)15-35-23-6-4-22(5-7-23)31(33)34/h1-11,14H,12-13,15H2,(H,27,32)
InChIKeySTEQABMUGQRNPK-UHFFFAOYSA-N
MW601.26 g/mol
LogP5.27
Rot. Bonds9

About N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide

N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide (PubChem CID 166347389) has the molecular formula C24H19Br2N5O4 and a molecular weight of 601.26 g/mol. Its IUPAC name is N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide
PubChem CID166347389
Molecular FormulaC24H19Br2N5O4
Molecular Weight601.26 g/mol
Exact Mass598.98
IUPAC NameN-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide
SMILESO=C(NCc1cc(Br)cc(Br)c1)c1cccc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)c1
InChIInChI=1S/C24H19Br2N5O4/c25-19-9-17(10-20(26)11-19)12-27-24(32)18-3-1-2-16(8-18)13-30-14-21(28-29-30)15-35-23-6-4-22(5-7-23)31(33)34/h1-11,14H,12-13,15H2,(H,27,32)
InChIKeySTEQABMUGQRNPK-UHFFFAOYSA-N
XLogP5.27
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,7-dimethyl-N-[[4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 163297343
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
4-hydroxy-6-methyl-3-[(E)-3-[4-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162647518
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19397727
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19287862

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide?
The IUPAC name of N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide (CID 166347389) is N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide is O=C(NCc1cc(Br)cc(Br)c1)c1cccc(Cn2cc(COc3ccc([N+](=O)[O-])cc3)nn2)c1.
What is the InChIKey of N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide?
The InChIKey is STEQABMUGQRNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2N5O4/c25-19-9-17(10-20(26)11-19)12-27-24(32)18-3-1-2-16(8-18)13-30-14-21(28-29-30)15-35-23-6-4-22(5-7-23)31(33)34/h1-11,14H,12-13,15H2,(H,27,32).
What are the key properties of N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide?
N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide has a molecular weight of 601.26 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromophenyl)methyl]-3-[[4-[(4-nitrophenoxy)methyl]triazol-1-yl]methyl]benzamide is sourced from PubChem (CID 166347389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).