tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium

C13H10Br3N3OP+ — CID 175070069

IUPACtribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium
SMILESOCc1ccc(-c2cccc3nc([P+](Br)(Br)Br)nn23)cc1
InChIInChI=1S/C13H10Br3N3OP/c14-21(15,16)13-17-12-3-1-2-11(19(12)18-13)10-6-4-9(8-20)5-7-10/h1-7,20H,8H2/q+1
InChIKeyVZCJYEYYMMMMCZ-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.46
Rot. Bonds3

About tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium

tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium (PubChem CID 175070069) has the molecular formula C13H10Br3N3OP+ and a molecular weight of 494.93 g/mol. Its IUPAC name is tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium.

Molecular Properties

Compound Nametribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium
PubChem CID175070069
Molecular FormulaC13H10Br3N3OP+
Molecular Weight494.93 g/mol
Exact Mass491.81
IUPAC Nametribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium
SMILESOCc1ccc(-c2cccc3nc([P+](Br)(Br)Br)nn23)cc1
InChIInChI=1S/C13H10Br3N3OP/c14-21(15,16)13-17-12-3-1-2-11(19(12)18-13)10-6-4-9(8-20)5-7-10/h1-7,20H,8H2/q+1
InChIKeyVZCJYEYYMMMMCZ-UHFFFAOYSA-N
XLogP4.46
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium?
The IUPAC name of tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium (CID 175070069) is tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium.
What is the SMILES notation for tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium?
The canonical SMILES for tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium is OCc1ccc(-c2cccc3nc([P+](Br)(Br)Br)nn23)cc1.
What is the InChIKey of tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium?
The InChIKey is VZCJYEYYMMMMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3N3OP/c14-21(15,16)13-17-12-3-1-2-11(19(12)18-13)10-6-4-9(8-20)5-7-10/h1-7,20H,8H2/q+1.
What are the key properties of tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium?
tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium has a molecular weight of 494.93 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tribromo-[5-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phosphanium is sourced from PubChem (CID 175070069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).