4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole

C21H24BrN3O — CID 141013367

IUPAC4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole
SMILESCCCCCCCOc1ccc(-n2ncc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H24BrN3O/c1-2-3-4-5-6-15-26-20-13-11-19(12-14-20)25-23-16-21(24-25)17-7-9-18(22)10-8-17/h7-14,16H,2-6,15H2,1H3
InChIKeyNYJPHEJAPSYXGE-UHFFFAOYSA-N
MW414.35 g/mol
LogP6.05
Rot. Bonds9

About 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole

4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole (PubChem CID 141013367) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole
PubChem CID141013367
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole
SMILESCCCCCCCOc1ccc(-n2ncc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C21H24BrN3O/c1-2-3-4-5-6-15-26-20-13-11-19(12-14-20)25-23-16-21(24-25)17-7-9-18(22)10-8-17/h7-14,16H,2-6,15H2,1H3
InChIKeyNYJPHEJAPSYXGE-UHFFFAOYSA-N
XLogP6.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
CID 23497956
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
2-[4-(4-heptoxyphenyl)phenyl]-5-(4-methylphenyl)pyridine
CID 102122193

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole?
The IUPAC name of 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole (CID 141013367) is 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole?
The canonical SMILES for 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole is CCCCCCCOc1ccc(-n2ncc(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole?
The InChIKey is NYJPHEJAPSYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-2-3-4-5-6-15-26-20-13-11-19(12-14-20)25-23-16-21(24-25)17-7-9-18(22)10-8-17/h7-14,16H,2-6,15H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole?
4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole has a molecular weight of 414.35 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(4-heptoxyphenyl)triazole is sourced from PubChem (CID 141013367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).