1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine

C18H17BrN4OS — CID 3286004

IUPAC1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(-c2ccc(OC)cc2)n1N=Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4OS/c1-3-25-18-22-21-17(14-6-10-16(24-2)11-7-14)23(18)20-12-13-4-8-15(19)9-5-13/h4-12H,3H2,1-2H3
InChIKeyGFKRBDPWHPZGAV-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.71
Rot. Bonds6

About 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine

1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 3286004) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine
PubChem CID3286004
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine
SMILESCCSc1nnc(-c2ccc(OC)cc2)n1N=Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4OS/c1-3-25-18-22-21-17(14-6-10-16(24-2)11-7-14)23(18)20-12-13-4-8-15(19)9-5-13/h4-12H,3H2,1-2H3
InChIKeyGFKRBDPWHPZGAV-UHFFFAOYSA-N
XLogP4.71
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.71
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)-N-(3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)-1-(4-methoxyphenyl)methanimine
CID 6863722
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
(E)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 6892370
N-[3-(difluoromethylsulfanyl)-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]-1-(2,4,6-trimethylphenyl)methanimine
CID 23350838
3-[(4-bromophenyl)methylideneamino]-4-(4-methoxyphenyl)-N-methyl-1,3-thiazol-2-imine
CID 23966226
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
(Z)-1-(4-methoxyphenyl)-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
CID 5398704
1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3592750
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
4-[(4-bromophenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one
CID 5099373
[2-ethoxy-4-[[2-(4-methoxyphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenyl] 4-bromobenzoate
CID 126146217
(E)-N-[3-[[2-methoxy-5-methyl-3-[[4-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine
CID 23660607

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine (CID 3286004) is 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine is CCSc1nnc(-c2ccc(OC)cc2)n1N=Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is GFKRBDPWHPZGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-3-25-18-22-21-17(14-6-10-16(24-2)11-7-14)23(18)20-12-13-4-8-15(19)9-5-13/h4-12H,3H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine?
1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 417.33 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[3-ethylsulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 3286004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).