(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C13H15BrN4OS — CID 110521707

IUPAC(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1cc(Br)ccc1OC
InChIInChI=1S/C13H15BrN4OS/c1-4-12-16-17-13(20-3)18(12)15-8-9-7-10(14)5-6-11(9)19-2/h5-8H,4H2,1-3H3/b15-8-
InChIKeyGOMXMZFGQAVWFV-NVNXTCNLSA-N
MW355.26 g/mol
LogP3.22
Rot. Bonds5

About (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521707) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521707
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCc1nnc(SC)n1/N=C\c1cc(Br)ccc1OC
InChIInChI=1S/C13H15BrN4OS/c1-4-12-16-17-13(20-3)18(12)15-8-9-7-10(14)5-6-11(9)19-2/h5-8H,4H2,1-3H3/b15-8-
InChIKeyGOMXMZFGQAVWFV-NVNXTCNLSA-N
XLogP3.22
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.22
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

(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine
CID 110521819
2,4-dibromo-6-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,3-diol
CID 136874160
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 110521709
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
4-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110340956
(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521800
4-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 110520945
4-[(Z)-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]benzene-1,2-diol
CID 136874173
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(3-methylphenyl)methanimine
CID 110521798
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521795
(E)-1-(5-bromo-2-ethoxyphenyl)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine
CID 6892232

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521707) is (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCc1nnc(SC)n1/N=C\c1cc(Br)ccc1OC.
What is the InChIKey of (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is GOMXMZFGQAVWFV-NVNXTCNLSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-4-12-16-17-13(20-3)18(12)15-8-9-7-10(14)5-6-11(9)19-2/h5-8H,4H2,1-3H3/b15-8-.
What are the key properties of (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 355.26 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-bromo-2-methoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).