4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol

C13H9BrN4O — CID 793339

IUPAC4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol
SMILESOc1c(C=Nc2ncn[nH]2)cc(Br)c2ccccc12
InChIInChI=1S/C13H9BrN4O/c14-11-5-8(6-15-13-16-7-17-18-13)12(19)10-4-2-1-3-9(10)11/h1-7,19H,(H,16,17,18)
InChIKeyXIJOELMKLABAEF-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.18
Rot. Bonds2

About 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol

4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol (PubChem CID 793339) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol.

Molecular Properties

Compound Name4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol
PubChem CID793339
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC Name4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol
SMILESOc1c(C=Nc2ncn[nH]2)cc(Br)c2ccccc12
InChIInChI=1S/C13H9BrN4O/c14-11-5-8(6-15-13-16-7-17-18-13)12(19)10-4-2-1-3-9(10)11/h1-7,19H,(H,16,17,18)
InChIKeyXIJOELMKLABAEF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol?
The IUPAC name of 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol (CID 793339) is 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol.
What is the SMILES notation for 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol?
The canonical SMILES for 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol is Oc1c(C=Nc2ncn[nH]2)cc(Br)c2ccccc12.
What is the InChIKey of 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol?
The InChIKey is XIJOELMKLABAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-11-5-8(6-15-13-16-7-17-18-13)12(19)10-4-2-1-3-9(10)11/h1-7,19H,(H,16,17,18).
What are the key properties of 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol?
4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-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 4-bromo-2-(1H-1,2,4-triazol-5-yliminomethyl)naphthalen-1-ol is sourced from PubChem (CID 793339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).