(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C16H21BrN4O2S — CID 110521580

IUPAC(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1c(Br)cc(/C=N\n2c(C)nnc2SC)cc1OCC
InChIInChI=1S/C16H21BrN4O2S/c1-5-7-23-15-13(17)8-12(9-14(15)22-6-2)10-18-21-11(3)19-20-16(21)24-4/h8-10H,5-7H2,1-4H3/b18-10-
InChIKeyIAHHXXCZNMTKOB-ZDLGFXPLSA-N
MW413.34 g/mol
LogP4.14
Rot. Bonds8

About (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521580) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
PubChem CID110521580
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC Name(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1c(Br)cc(/C=N\n2c(C)nnc2SC)cc1OCC
InChIInChI=1S/C16H21BrN4O2S/c1-5-7-23-15-13(17)8-12(9-14(15)22-6-2)10-18-21-11(3)19-20-16(21)24-4/h8-10H,5-7H2,1-4H3/b18-10-
InChIKeyIAHHXXCZNMTKOB-ZDLGFXPLSA-N
XLogP4.14
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(3-bromo-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521573
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521795
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522002
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521484
(Z)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521575
(Z)-1-(3,5-dibromo-4-ethoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521800
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521595
1-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6114126
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5398171
1-(3-bromo-4,5-diethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 727347
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507862

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521580) is (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CCCOc1c(Br)cc(/C=N\n2c(C)nnc2SC)cc1OCC.
What is the InChIKey of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is IAHHXXCZNMTKOB-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H21BrN4O2S/c1-5-7-23-15-13(17)8-12(9-14(15)22-6-2)10-18-21-11(3)19-20-16(21)24-4/h8-10H,5-7H2,1-4H3/b18-10-.
What are the key properties of (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 413.34 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).