(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine

C27H26Cl2N4O2S — CID 6892190

About (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine

(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 6892190) has the molecular formula C27H26Cl2N4O2S and a molecular weight of 541.50 g/mol. Its IUPAC name is (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 6892190
• Molecular Formula: C27H26Cl2N4O2S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 540.12
• IUPAC Name: (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
• SMILES: CCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C27H26Cl2N4O2S/c1-3-4-26-31-32-27(36-18-20-7-12-23(29)13-8-20)33(26)30-16-21-9-14-24(25(15-21)34-2)35-17-19-5-10-22(28)11-6-19/h5-16H,3-4,17-18H2,1-2H3/b30-16+
• InChIKey: QHNALJIHQOMRGU-OKCVXOCRSA-N
• XLogP: 7.30
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine (CID 6892190) is (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine is CCCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1.

What is the InChIKey of (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine?

The InChIKey is QHNALJIHQOMRGU-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H26Cl2N4O2S/c1-3-4-26-31-32-27(36-18-20-7-12-23(29)13-8-20)33(26)30-16-21-9-14-24(25(15-21)34-2)35-17-19-5-10-22(28)11-6-19/h5-16H,3-4,17-18H2,1-2H3/b30-16+.

What are the key properties of (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine?

(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 541.50 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6892190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).