6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol

C13H9BrN4O — CID 135403210

IUPAC6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1/C=N/c1ncn[nH]1
InChIInChI=1S/C13H9BrN4O/c14-9-2-3-10-8(5-9)1-4-12(19)11(10)6-15-13-16-7-17-18-13/h1-7,19H,(H,16,17,18)/b15-6+
InChIKeyGDNPJRSWDIHHBV-GIDUJCDVSA-N
MW317.15 g/mol
LogP3.18
Rot. Bonds2

About 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol

6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol (PubChem CID 135403210) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol
PubChem CID135403210
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC Name6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1/C=N/c1ncn[nH]1
InChIInChI=1S/C13H9BrN4O/c14-9-2-3-10-8(5-9)1-4-12(19)11(10)6-15-13-16-7-17-18-13/h1-7,19H,(H,16,17,18)/b15-6+
InChIKeyGDNPJRSWDIHHBV-GIDUJCDVSA-N
XLogP3.18
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-1-ol
CID 135421634
1-[(E)-[3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol
CID 135858121
1-[(E)-(1H-1,2,4-Triazol-3-ylimino)methyl]-2-naphthol
CID 135580901
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
1-[(E)-(5-amino-4H-1,2,4-triazol-3-yl)iminomethyl]naphthalen-2-ol
CID 136252871
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
1-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-2-ol
CID 613501
1-[[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazol-5-yl]iminomethyl]naphthalen-2-ol
CID 172048876
2-((1E)-2-(1H-1,2,4-triazol-3-yl)-2-azavinyl)-4-bromonaphthol
CID 135403202

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol?
The IUPAC name of 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol (CID 135403210) is 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol.
What is the SMILES notation for 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol?
The canonical SMILES for 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol is Oc1ccc2cc(Br)ccc2c1/C=N/c1ncn[nH]1.
What is the InChIKey of 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol?
The InChIKey is GDNPJRSWDIHHBV-GIDUJCDVSA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-9-2-3-10-8(5-9)1-4-12(19)11(10)6-15-13-16-7-17-18-13/h1-7,19H,(H,16,17,18)/b15-6+.
What are the key properties of 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol?
6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol has a molecular weight of 317.15 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(E)-1H-1,2,4-triazol-5-yliminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135403210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).