1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride

C14H11ClN4O — CID 44887667

IUPAC1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride
SMILESOc1ccc[n+](-c2nncc(-c3ccccc3)n2)c1.[Cl-]
InChIInChI=1S/C14H10N4O.ClH/c19-12-7-4-8-18(10-12)14-16-13(9-15-17-14)11-5-2-1-3-6-11;/h1-10H;1H
InChIKeyYHAFBYFJLNKHNN-UHFFFAOYSA-N
MW286.72 g/mol
LogP-1.48
Rot. Bonds2

About 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride

1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride (PubChem CID 44887667) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride.

Molecular Properties

Compound Name1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride
PubChem CID44887667
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride
SMILESOc1ccc[n+](-c2nncc(-c3ccccc3)n2)c1.[Cl-]
InChIInChI=1S/C14H10N4O.ClH/c19-12-7-4-8-18(10-12)14-16-13(9-15-17-14)11-5-2-1-3-6-11;/h1-10H;1H
InChIKeyYHAFBYFJLNKHNN-UHFFFAOYSA-N
XLogP-1.48
TPSA62.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-3-[6-[6-(5-phenyl-1,2,4-triazin-3-yl)-2-pyridinyl]-2-pyridinyl]-1,2,4-triazine
CID 146551238
3-[(Z)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenol
CID 6410114
benzene-1,3-diol;4-phenyltriazine
CID 174969661
5-phenyl-3-pyrrolidin-1-yl-1,2,4-triazine
CID 6401202
2-(3-hydroxypyridin-1-ium-1-yl)benzene-1,4-diol chloride
CID 44887348
benzene;1,1'-biphenyl;phenol
CID 159528072
(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate
CID 175275811
phenol;chloride
CID 23313261
phenol;bis(yttrium)
CID 59089942
1-[(5-phenyl-1,2,4-triazin-3-yl)oxy]but-3-yn-2-ol
CID 102322059
1,1'-biphenyl;naphthalene;phenol
CID 159002551
N-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)propan-2-amine
CID 105485925

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride?
The IUPAC name of 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride (CID 44887667) is 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride.
What is the SMILES notation for 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride?
The canonical SMILES for 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride is Oc1ccc[n+](-c2nncc(-c3ccccc3)n2)c1.[Cl-].
What is the InChIKey of 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride?
The InChIKey is YHAFBYFJLNKHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O.ClH/c19-12-7-4-8-18(10-12)14-16-13(9-15-17-14)11-5-2-1-3-6-11;/h1-10H;1H.
What are the key properties of 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride?
1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride has a molecular weight of 286.72 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,2,4-triazin-3-yl)pyridin-1-ium-3-ol chloride is sourced from PubChem (CID 44887667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).