(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C10H9BrN4S — CID 5404537

IUPAC(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nncn1/N=C\c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4S/c1-16-10-14-12-7-15(10)13-6-8-2-4-9(11)5-3-8/h2-7H,1H3/b13-6-
InChIKeyJKTHBBSHWYJYSY-MLPAPPSSSA-N
MW297.18 g/mol
LogP2.64
Rot. Bonds3

About (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 5404537) has the molecular formula C10H9BrN4S and a molecular weight of 297.18 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID5404537
Molecular FormulaC10H9BrN4S
Molecular Weight297.18 g/mol
Exact Mass295.97
IUPAC Name(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCSc1nncn1/N=C\c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4S/c1-16-10-14-12-7-15(10)13-6-8-2-4-9(11)5-3-8/h2-7H,1H3/b13-6-
InChIKeyJKTHBBSHWYJYSY-MLPAPPSSSA-N
XLogP2.64
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 5404537) is (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CSc1nncn1/N=C\c1ccc(Br)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is JKTHBBSHWYJYSY-MLPAPPSSSA-N. The full InChI is InChI=1S/C10H9BrN4S/c1-16-10-14-12-7-15(10)13-6-8-2-4-9(11)5-3-8/h2-7H,1H3/b13-6-.
What are the key properties of (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 297.18 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5404537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).