tris(5-bromo-2H-tetrazole);phosphoric acid

C3H6Br3N12O4P — CID 175017486

IUPACtris(5-bromo-2H-tetrazole);phosphoric acid
SMILESBrc1nn[nH]n1.Brc1nn[nH]n1.Brc1nn[nH]n1.O=P(O)(O)O
InChIInChI=1S/3CHBrN4.H3O4P/c3*2-1-3-5-6-4-1;1-5(2,3)4/h3*(H,3,4,5,6);(H3,1,2,3,4)
InChIKeyUEFHHLJXRVUMQN-UHFFFAOYSA-N
MW544.85 g/mol
LogP-1.04
Rot. Bonds

About tris(5-bromo-2H-tetrazole);phosphoric acid

tris(5-bromo-2H-tetrazole);phosphoric acid (PubChem CID 175017486) has the molecular formula C3H6Br3N12O4P and a molecular weight of 544.85 g/mol. Its IUPAC name is tris(5-bromo-2H-tetrazole);phosphoric acid.

Molecular Properties

Compound Nametris(5-bromo-2H-tetrazole);phosphoric acid
PubChem CID175017486
Molecular FormulaC3H6Br3N12O4P
Molecular Weight544.85 g/mol
Exact Mass541.79
IUPAC Nametris(5-bromo-2H-tetrazole);phosphoric acid
SMILESBrc1nn[nH]n1.Brc1nn[nH]n1.Brc1nn[nH]n1.O=P(O)(O)O
InChIInChI=1S/3CHBrN4.H3O4P/c3*2-1-3-5-6-4-1;1-5(2,3)4/h3*(H,3,4,5,6);(H3,1,2,3,4)
InChIKeyUEFHHLJXRVUMQN-UHFFFAOYSA-N
XLogP-1.04
TPSA241.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.85
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-tetrazol-5-yl)ethylphosphonic acid
CID 58953032
2H-tetrazole-5-carbothioic S-acid
CID 175821509
2-bromo-2-(2H-tetrazol-5-yl)acetic acid
CID 19377646
hydrogen peroxide;2H-tetrazol-5-amine
CID 87704631
2-(2H-tetrazol-5-yl)-N-[2-[[2-(2H-tetrazol-5-yl)acetyl]amino]ethyl]acetamide
CID 22307052
[(2R,3S,4R,6S)-3,4-dihydroxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl dihydrogen phosphate
CID 10063126
5-(2H-tetrazol-5-ylsulfonyl)-2H-tetrazole
CID 87453730
2,6-dibromo-4-(2H-tetrazol-5-yl)phenol
CID 137032179
N-nitro-2H-tetrazole-5-carboxamide
CID 170844684
lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)
CID 156633731
[(E)-2H-tetrazol-5-yldiazenyl]methanol
CID 137267834
tert-butyl-[2-(2H-tetrazol-5-yl)ethyl]carbamic acid
CID 68788918

Frequently Asked Questions

What is the IUPAC name of tris(5-bromo-2H-tetrazole);phosphoric acid?
The IUPAC name of tris(5-bromo-2H-tetrazole);phosphoric acid (CID 175017486) is tris(5-bromo-2H-tetrazole);phosphoric acid.
What is the SMILES notation for tris(5-bromo-2H-tetrazole);phosphoric acid?
The canonical SMILES for tris(5-bromo-2H-tetrazole);phosphoric acid is Brc1nn[nH]n1.Brc1nn[nH]n1.Brc1nn[nH]n1.O=P(O)(O)O.
What is the InChIKey of tris(5-bromo-2H-tetrazole);phosphoric acid?
The InChIKey is UEFHHLJXRVUMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/3CHBrN4.H3O4P/c3*2-1-3-5-6-4-1;1-5(2,3)4/h3*(H,3,4,5,6);(H3,1,2,3,4).
What are the key properties of tris(5-bromo-2H-tetrazole);phosphoric acid?
tris(5-bromo-2H-tetrazole);phosphoric acid has a molecular weight of 544.85 g/mol, XLogP of -1.04, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-bromo-2H-tetrazole);phosphoric acid is sourced from PubChem (CID 175017486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).