1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole

C25H17Br2N5O6 — CID 102086108

IUPAC1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole
SMILESO=[N+]([O-])c1ccc(OCC#Cc2c(COc3ccc([N+](=O)[O-])cc3Br)nnn2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C25H17Br2N5O6/c26-20-13-18(31(33)34)8-10-24(20)37-12-4-7-23-22(28-29-30(23)15-17-5-2-1-3-6-17)16-38-25-11-9-19(32(35)36)14-21(25)27/h1-3,5-6,8-11,13-14H,12,15-16H2
InChIKeyHECDDOTWEXZVJP-UHFFFAOYSA-N
MW643.25 g/mol
LogP5.68
Rot. Bonds9

About 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole

1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole (PubChem CID 102086108) has the molecular formula C25H17Br2N5O6 and a molecular weight of 643.25 g/mol. Its IUPAC name is 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole
PubChem CID102086108
Molecular FormulaC25H17Br2N5O6
Molecular Weight643.25 g/mol
Exact Mass640.95
IUPAC Name1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole
SMILESO=[N+]([O-])c1ccc(OCC#Cc2c(COc3ccc([N+](=O)[O-])cc3Br)nnn2Cc2ccccc2)c(Br)c1
InChIInChI=1S/C25H17Br2N5O6/c26-20-13-18(31(33)34)8-10-24(20)37-12-4-7-23-22(28-29-30(23)15-17-5-2-1-3-6-17)16-38-25-11-9-19(32(35)36)14-21(25)27/h1-3,5-6,8-11,13-14H,12,15-16H2
InChIKeyHECDDOTWEXZVJP-UHFFFAOYSA-N
XLogP5.68
TPSA135.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.25
LogP ≤ 55.68
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol
CID 22770768
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4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
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1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
4-[[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3353463
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole?
The IUPAC name of 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole (CID 102086108) is 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole.
What is the SMILES notation for 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole?
The canonical SMILES for 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole is O=[N+]([O-])c1ccc(OCC#Cc2c(COc3ccc([N+](=O)[O-])cc3Br)nnn2Cc2ccccc2)c(Br)c1.
What is the InChIKey of 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole?
The InChIKey is HECDDOTWEXZVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Br2N5O6/c26-20-13-18(31(33)34)8-10-24(20)37-12-4-7-23-22(28-29-30(23)15-17-5-2-1-3-6-17)16-38-25-11-9-19(32(35)36)14-21(25)27/h1-3,5-6,8-11,13-14H,12,15-16H2.
What are the key properties of 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole?
1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole has a molecular weight of 643.25 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole is sourced from PubChem (CID 102086108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).