(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine

C17H14BrClN4S — CID 6892470

IUPAC(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
SMILESCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C17H14BrClN4S/c1-12-21-22-17(24-11-13-5-7-15(18)8-6-13)23(12)20-10-14-3-2-4-16(19)9-14/h2-10H,11H2,1H3/b20-10+
InChIKeyDVOKLKYXCAICLJ-KEBDBYFISA-N
MW421.75 g/mol
LogP5.18
Rot. Bonds5

About (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine (PubChem CID 6892470) has the molecular formula C17H14BrClN4S and a molecular weight of 421.75 g/mol. Its IUPAC name is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
PubChem CID6892470
Molecular FormulaC17H14BrClN4S
Molecular Weight421.75 g/mol
Exact Mass419.98
IUPAC Name(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine
SMILESCc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C17H14BrClN4S/c1-12-21-22-17(24-11-13-5-7-15(18)8-6-13)23(12)20-10-14-3-2-4-16(19)9-14/h2-10H,11H2,1H3/b20-10+
InChIKeyDVOKLKYXCAICLJ-KEBDBYFISA-N
XLogP5.18
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 6892370
(E)-1-(3-bromophenyl)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892256
(Z)-1-(3-chlorophenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398702
(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 7710652
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 6892400
4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 78529981
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-pyridin-3-ylmethanimine
CID 6892322
(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998561
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-propan-2-ylphenyl)methanimine
CID 6892261
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
(E)-1-(2-chloro-6-fluorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 20998592
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazol-4-yl]-1-pyridin-2-ylmethanimine
CID 6892383

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine?
The IUPAC name of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine (CID 6892470) is (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine.
What is the SMILES notation for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine?
The canonical SMILES for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine is Cc1nnc(SCc2ccc(Br)cc2)n1/N=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine?
The InChIKey is DVOKLKYXCAICLJ-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14BrClN4S/c1-12-21-22-17(24-11-13-5-7-15(18)8-6-13)23(12)20-10-14-3-2-4-16(19)9-14/h2-10H,11H2,1H3/b20-10+.
What are the key properties of (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine?
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine has a molecular weight of 421.75 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-chlorophenyl)methanimine is sourced from PubChem (CID 6892470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).