(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C16H13BrN4O — CID 110339660

IUPAC(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESBrc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIInChI=1S/C16H13BrN4O/c17-15-5-1-14(2-6-15)10-22-16-7-3-13(4-8-16)9-20-21-11-18-19-12-21/h1-9,11-12H,10H2/b20-9+
InChIKeyUYGBYSQSSNPUNR-AWQFTUOYSA-N
MW357.21 g/mol
LogP3.50
Rot. Bonds5

About (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 110339660) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID110339660
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC Name(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESBrc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIInChI=1S/C16H13BrN4O/c17-15-5-1-14(2-6-15)10-22-16-7-3-13(4-8-16)9-20-21-11-18-19-12-21/h1-9,11-12H,10H2/b20-9+
InChIKeyUYGBYSQSSNPUNR-AWQFTUOYSA-N
XLogP3.50
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.50
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

(E)-1-[4-[(4-tert-butylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 110339842
1-(4-bromophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 690735
(E)-1-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5349484
1-[4-[(4-bromophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126217743
(Z)-1-(4-pentoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 112537966
(Z)-1-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5415727
1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 872664
(Z)-1-[3-[(4-chlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381374
1-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 759377
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]phenol
CID 3419984
4-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 20997834
(15R,19S)-17-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124558774

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 110339660) is (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Brc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is UYGBYSQSSNPUNR-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H13BrN4O/c17-15-5-1-14(2-6-15)10-22-16-7-3-13(4-8-16)9-20-21-11-18-19-12-21/h1-9,11-12H,10H2/b20-9+.
What are the key properties of (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 357.21 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-bromophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110339660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).