(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine

C18H18BrN5S — CID 6892322

IUPAC(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
SMILESCCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccnc1
InChIInChI=1S/C18H18BrN5S/c1-2-4-17-22-23-18(25-13-14-6-8-16(19)9-7-14)24(17)21-12-15-5-3-10-20-11-15/h3,5-12H,2,4,13H2,1H3/b21-12+
InChIKeyOBGOEEWZODXADZ-CIAFOILYSA-N
MW416.35 g/mol
LogP4.56
Rot. Bonds7

About (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine (PubChem CID 6892322) has the molecular formula C18H18BrN5S and a molecular weight of 416.35 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
PubChem CID6892322
Molecular FormulaC18H18BrN5S
Molecular Weight416.35 g/mol
Exact Mass415.05
IUPAC Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
SMILESCCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccnc1
InChIInChI=1S/C18H18BrN5S/c1-2-4-17-22-23-18(25-13-14-6-8-16(19)9-7-14)24(17)21-12-15-5-3-10-20-11-15/h3,5-12H,2,4,13H2,1H3/b21-12+
InChIKeyOBGOEEWZODXADZ-CIAFOILYSA-N
XLogP4.56
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.56
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

(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
4-[(E)-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-N,N-dimethylaniline
CID 6892246
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 6892343
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
CID 6892148
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 6892370
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232
4-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 6892212
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
CID 6892470
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
CID 6892217
(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)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 6892186

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine?
The IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine (CID 6892322) is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine.
What is the SMILES notation for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine?
The canonical SMILES for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine is CCCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccnc1.
What is the InChIKey of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine?
The InChIKey is OBGOEEWZODXADZ-CIAFOILYSA-N. The full InChI is InChI=1S/C18H18BrN5S/c1-2-4-17-22-23-18(25-13-14-6-8-16(19)9-7-14)24(17)21-12-15-5-3-10-20-11-15/h3,5-12H,2,4,13H2,1H3/b21-12+.
What are the key properties of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine?
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine has a molecular weight of 416.35 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine is sourced from PubChem (CID 6892322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).