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

C21H23ClN4O2 — CID 5344950

IUPAC(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)c1
InChIInChI=1S/C21H23ClN4O2/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/b25-12+
InChIKeyBVQGRWBZFWNIFF-BRJLIKDPSA-N
MW398.89 g/mol
LogP4.70
Rot. Bonds8

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

(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5344950) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5344950
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Cl)cc2/C=N/n2cnnc2)c1
InChIInChI=1S/C21H23ClN4O2/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/b25-12+
InChIKeyBVQGRWBZFWNIFF-BRJLIKDPSA-N
XLogP4.70
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.70
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

1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
1-[5-chloro-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2241166
1-[5-chloro-2-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2270840
(Z)-1-(5-chloro-2-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6090043
(E)-1-[3,5-dichloro-2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6897946
(E)-1-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858864
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3825050
1-(2-ethylsulfanylethoxy)-4-methyl-2-propan-2-ylbenzene
CID 151512691
1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745
1-(4-chlorophenyl)-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine
CID 14519632
N-[[3-bromo-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989155

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5344950) is (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[5-chloro-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(Cl)cc2/C=N/n2cnnc2)c1.
What is the InChIKey of (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is BVQGRWBZFWNIFF-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H23ClN4O2/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/b25-12+.
What are the key properties of (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 398.89 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5344950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).