(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C12H13BrN4O — CID 110508643

IUPAC(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1ccc(/C=N\n2cnnc2)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-2-5-18-12-4-3-10(6-11(12)13)7-16-17-8-14-15-9-17/h3-4,6-9H,2,5H2,1H3/b16-7-
InChIKeyLRYIAHVRZANZBD-APSNUPSMSA-N
MW309.17 g/mol
LogP2.71
Rot. Bonds5

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

(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 110508643) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID110508643
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCCCOc1ccc(/C=N\n2cnnc2)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-2-5-18-12-4-3-10(6-11(12)13)7-16-17-8-14-15-9-17/h3-4,6-9H,2,5H2,1H3/b16-7-
InChIKeyLRYIAHVRZANZBD-APSNUPSMSA-N
XLogP2.71
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.71
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

(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6282745
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507419
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6858880
(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
(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508637
1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842
(Z)-1-(4-pentoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 112537966
1-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 4588455
4-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 110520001

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 110508643) is (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is CCCOc1ccc(/C=N\n2cnnc2)cc1Br.
What is the InChIKey of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is LRYIAHVRZANZBD-APSNUPSMSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-2-5-18-12-4-3-10(6-11(12)13)7-16-17-8-14-15-9-17/h3-4,6-9H,2,5H2,1H3/b16-7-.
What are the key properties of (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 309.17 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110508643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).