hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine

C8H10N3O4PS — CID 161469949

IUPAChydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ccccc2)s1.O=[P+]([O-])OO.[H][H]
InChIInChI=1S/C8H7N3S.HO4P.H2/c9-8-11-10-7(12-8)6-4-2-1-3-5-6;1-4-5(2)3;/h1-5H,(H2,9,11);1H;1H
InChIKeyWCYFFPRMCNXXHQ-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.53
Rot. Bonds2

About hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine

hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 161469949) has the molecular formula C8H10N3O4PS and a molecular weight of 275.23 g/mol. Its IUPAC name is hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Namehydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID161469949
Molecular FormulaC8H10N3O4PS
Molecular Weight275.23 g/mol
Exact Mass275.01
IUPAC Namehydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ccccc2)s1.O=[P+]([O-])OO.[H][H]
InChIInChI=1S/C8H7N3S.HO4P.H2/c9-8-11-10-7(12-8)6-4-2-1-3-5-6;1-4-5(2)3;/h1-5H,(H2,9,11);1H;1H
InChIKeyWCYFFPRMCNXXHQ-UHFFFAOYSA-N
XLogP1.53
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine (CID 161469949) is hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2ccccc2)s1.O=[P+]([O-])OO.[H][H].
What is the InChIKey of hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WCYFFPRMCNXXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S.HO4P.H2/c9-8-11-10-7(12-8)6-4-2-1-3-5-6;1-4-5(2)3;/h1-5H,(H2,9,11);1H;1H.
What are the key properties of hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine?
hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 275.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxy-oxido-oxophosphanium;molecular hydrogen;5-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 161469949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).