(5-chlorotriazol-1-yl) dihydrogen phosphate

C2H3ClN3O4P — CID 68661093

IUPAC(5-chlorotriazol-1-yl) dihydrogen phosphate
SMILESO=P(O)(O)On1nncc1Cl
InChIInChI=1S/C2H3ClN3O4P/c3-2-1-4-5-6(2)10-11(7,8)9/h1H,(H2,7,8,9)
InChIKeyQQGVEIRWJAPVRN-UHFFFAOYSA-N
MW199.49 g/mol
LogP-0.55
Rot. Bonds2

About (5-chlorotriazol-1-yl) dihydrogen phosphate

(5-chlorotriazol-1-yl) dihydrogen phosphate (PubChem CID 68661093) has the molecular formula C2H3ClN3O4P and a molecular weight of 199.49 g/mol. Its IUPAC name is (5-chlorotriazol-1-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(5-chlorotriazol-1-yl) dihydrogen phosphate
PubChem CID68661093
Molecular FormulaC2H3ClN3O4P
Molecular Weight199.49 g/mol
Exact Mass198.95
IUPAC Name(5-chlorotriazol-1-yl) dihydrogen phosphate
SMILESO=P(O)(O)On1nncc1Cl
InChIInChI=1S/C2H3ClN3O4P/c3-2-1-4-5-6(2)10-11(7,8)9/h1H,(H2,7,8,9)
InChIKeyQQGVEIRWJAPVRN-UHFFFAOYSA-N
XLogP-0.55
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.49
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chlorotriazol-1-yl) dihydrogen phosphate?
The IUPAC name of (5-chlorotriazol-1-yl) dihydrogen phosphate (CID 68661093) is (5-chlorotriazol-1-yl) dihydrogen phosphate.
What is the SMILES notation for (5-chlorotriazol-1-yl) dihydrogen phosphate?
The canonical SMILES for (5-chlorotriazol-1-yl) dihydrogen phosphate is O=P(O)(O)On1nncc1Cl.
What is the InChIKey of (5-chlorotriazol-1-yl) dihydrogen phosphate?
The InChIKey is QQGVEIRWJAPVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3ClN3O4P/c3-2-1-4-5-6(2)10-11(7,8)9/h1H,(H2,7,8,9).
What are the key properties of (5-chlorotriazol-1-yl) dihydrogen phosphate?
(5-chlorotriazol-1-yl) dihydrogen phosphate has a molecular weight of 199.49 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorotriazol-1-yl) dihydrogen phosphate is sourced from PubChem (CID 68661093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).