4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol

C13H9BrN4O — CID 135421620

IUPAC4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol
SMILESOc1c(/C=N/n2cnnc2)cc(Br)c2ccccc12
InChIInChI=1S/C13H9BrN4O/c14-12-5-9(6-17-18-7-15-16-8-18)13(19)11-4-2-1-3-10(11)12/h1-8,19H/b17-6+
InChIKeyJYUDQRVIQSYXFS-UBKPWBPPSA-N
MW317.15 g/mol
LogP2.78
Rot. Bonds2

About 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol

4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol (PubChem CID 135421620) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol.

Molecular Properties

Compound Name4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol
PubChem CID135421620
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC Name4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol
SMILESOc1c(/C=N/n2cnnc2)cc(Br)c2ccccc12
InChIInChI=1S/C13H9BrN4O/c14-12-5-9(6-17-18-7-15-16-8-18)13(19)11-4-2-1-3-10(11)12/h1-8,19H/b17-6+
InChIKeyJYUDQRVIQSYXFS-UBKPWBPPSA-N
XLogP2.78
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-((4H-1,2,4-Triazol-4-ylimino)methyl)-2-naphthol
CID 135449594
4-bromo-2-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]phenol
CID 135569092
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol
CID 135421634
1-(1,2,4-Triazol-4-yliminomethyl)naphthalen-2-ol
CID 581889
6-bromo-1-[(4H-1,2,4-triazol-4-ylimino)methyl]-2-naphthol
CID 135403206
2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol
CID 793679
1-[(Z)-1,2,4-triazol-4-yliminomethyl]naphthalen-2-ol
CID 135873463
4-Bromo-2-(1,2,4-triazol-4-yliminomethyl)phenol
CID 668416
2-((1E)-2-(1H-1,2,4-triazol-3-yl)-2-azavinyl)-4-bromonaphthol
CID 135403202
6-bromo-1-[(E)-1H-1,2,4-triazol-3-yliminomethyl]naphthalen-2-ol
CID 135403210
2-[(4H-1,2,4-triazol-4-ylimino)methyl]-1-naphthol
CID 135504424
4-Bromo-2-(2-(1,2,4-triazolyl)-2-azavinyl)phenol
CID 3952302

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
The IUPAC name of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol (CID 135421620) is 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol.
What is the SMILES notation for 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
The canonical SMILES for 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol is Oc1c(/C=N/n2cnnc2)cc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
The InChIKey is JYUDQRVIQSYXFS-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-12-5-9(6-17-18-7-15-16-8-18)13(19)11-4-2-1-3-10(11)12/h1-8,19H/b17-6+.
What are the key properties of 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol?
4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol has a molecular weight of 317.15 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-1,2,4-triazol-4-yliminomethyl]naphthalen-1-ol is sourced from PubChem (CID 135421620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).