1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C21H23BrN4O2 — CID 3823384

IUPAC1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2C=Nn2cnnc2)c1
InChIInChI=1S/C21H23BrN4O2/c1-15(2)19-6-4-16(3)10-21(19)28-9-8-27-20-7-5-18(22)11-17(20)12-25-26-13-23-24-14-26/h4-7,10-15H,8-9H2,1-3H3
InChIKeyRCIMCGFBYVRYIP-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.81
Rot. Bonds8

About 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 3823384) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID3823384
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Name1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2C=Nn2cnnc2)c1
InChIInChI=1S/C21H23BrN4O2/c1-15(2)19-6-4-16(3)10-21(19)28-9-8-27-20-7-5-18(22)11-17(20)12-25-26-13-23-24-14-26/h4-7,10-15H,8-9H2,1-3H3
InChIKeyRCIMCGFBYVRYIP-UHFFFAOYSA-N
XLogP4.81
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5344950
(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6535750
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 25251290
N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989155
1-[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2241166
(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6897946
5-bromo-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3-nitrosoindol-2-ol
CID 135575192
1-[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4613385
3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 2219754
1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892086

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 3823384) is 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2C=Nn2cnnc2)c1.
What is the InChIKey of 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is RCIMCGFBYVRYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-15(2)19-6-4-16(3)10-21(19)28-9-8-27-20-7-5-18(22)11-17(20)12-25-26-13-23-24-14-26/h4-7,10-15H,8-9H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 443.35 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 3823384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).