[3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate

C8H8N3O4P — CID 143400180

IUPAC[3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C8H8N3O4P/c12-16(13,14)15-7-3-1-2-6(4-7)8-5-9-11-10-8/h1-5H,(H,9,10,11)(H2,12,13,14)
InChIKeyLPAPUCWTVDEZNN-UHFFFAOYSA-N
MW241.14 g/mol
LogP0.94
Rot. Bonds3

About [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate

[3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate (PubChem CID 143400180) has the molecular formula C8H8N3O4P and a molecular weight of 241.14 g/mol. Its IUPAC name is [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate
PubChem CID143400180
Molecular FormulaC8H8N3O4P
Molecular Weight241.14 g/mol
Exact Mass241.03
IUPAC Name[3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C8H8N3O4P/c12-16(13,14)15-7-3-1-2-6(4-7)8-5-9-11-10-8/h1-5H,(H,9,10,11)(H2,12,13,14)
InChIKeyLPAPUCWTVDEZNN-UHFFFAOYSA-N
XLogP0.94
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 50.94
H-Bond Donors ≤ 53
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 [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate?
The IUPAC name of [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate (CID 143400180) is [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cccc(-c2cn[nH]n2)c1.
What is the InChIKey of [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate?
The InChIKey is LPAPUCWTVDEZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N3O4P/c12-16(13,14)15-7-3-1-2-6(4-7)8-5-9-11-10-8/h1-5H,(H,9,10,11)(H2,12,13,14).
What are the key properties of [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate?
[3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate has a molecular weight of 241.14 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2H-triazol-4-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 143400180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).