(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

C19H19BrN4OS — CID 6892086

IUPAC(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCCOc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccc(C)cc1
InChIInChI=1S/C19H19BrN4OS/c1-3-25-18-9-8-17(20)10-16(18)11-22-24-13-21-23-19(24)26-12-15-6-4-14(2)5-7-15/h4-11,13H,3,12H2,1-2H3/b22-11+
InChIKeyYRLGQVTZQSPAPL-SSDVNMTOSA-N
MW431.36 g/mol
LogP4.92
Rot. Bonds7

About (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 6892086) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
PubChem CID6892086
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
SMILESCCOc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccc(C)cc1
InChIInChI=1S/C19H19BrN4OS/c1-3-25-18-9-8-17(20)10-16(18)11-22-24-13-21-23-19(24)26-12-15-6-4-14(2)5-7-15/h4-11,13H,3,12H2,1-2H3/b22-11+
InChIKeyYRLGQVTZQSPAPL-SSDVNMTOSA-N
XLogP4.92
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 40874788
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(5-bromo-2-ethoxyphenyl)methanimine
CID 22693938
(E)-1-(3,4-diethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6859667
4-bromo-2-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 1181357
4-bromo-2-[(Z)-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136847270
(E)-1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892060
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
CID 135571875
(E)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)methanimine
CID 22693936
(E)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyridin-4-ylmethanimine
CID 6870154
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 6892086) is (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is CCOc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccc(C)cc1.
What is the InChIKey of (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is YRLGQVTZQSPAPL-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-3-25-18-9-8-17(20)10-16(18)11-22-24-13-21-23-19(24)26-12-15-6-4-14(2)5-7-15/h4-11,13H,3,12H2,1-2H3/b22-11+.
What are the key properties of (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 431.36 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6892086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).