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

C23H27ClN4O2S — CID 6892157

IUPAC(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine
SMILESCCCOc1c(/C=N/n2c(CCC)nnc2SCc2ccc(Cl)cc2)cccc1OC
InChIInChI=1S/C23H27ClN4O2S/c1-4-7-21-26-27-23(31-16-17-10-12-19(24)13-11-17)28(21)25-15-18-8-6-9-20(29-3)22(18)30-14-5-2/h6,8-13,15H,4-5,7,14,16H2,1-3H3/b25-15+
InChIKeyOBBRDNPFKLIUOD-MFKUBSTISA-N
MW459.02 g/mol
LogP5.86
Rot. Bonds11

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

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine (PubChem CID 6892157) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine
PubChem CID6892157
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine
SMILESCCCOc1c(/C=N/n2c(CCC)nnc2SCc2ccc(Cl)cc2)cccc1OC
InChIInChI=1S/C23H27ClN4O2S/c1-4-7-21-26-27-23(31-16-17-10-12-19(24)13-11-17)28(21)25-15-18-8-6-9-20(29-3)22(18)30-14-5-2/h6,8-13,15H,4-5,7,14,16H2,1-3H3/b25-15+
InChIKeyOBBRDNPFKLIUOD-MFKUBSTISA-N
XLogP5.86
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892190
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
CID 6892148
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 6892186
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
CID 6892217
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-2-propoxyphenyl)methanimine
CID 7710575
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892212
2-(4-chlorophenyl)-N-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
CID 110515731
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(E)-1-(2-butoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892118
(E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 6892094

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine?
The IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine (CID 6892157) is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine is CCCOc1c(/C=N/n2c(CCC)nnc2SCc2ccc(Cl)cc2)cccc1OC.
What is the InChIKey of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine?
The InChIKey is OBBRDNPFKLIUOD-MFKUBSTISA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-4-7-21-26-27-23(31-16-17-10-12-19(24)13-11-17)28(21)25-15-18-8-6-9-20(29-3)22(18)30-14-5-2/h6,8-13,15H,4-5,7,14,16H2,1-3H3/b25-15+.
What are the key properties of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine?
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine has a molecular weight of 459.02 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-2-propoxyphenyl)methanimine is sourced from PubChem (CID 6892157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).