[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate

C12H11N3O3S — CID 126576251

IUPAC[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate
SMILESCSc1cccc(OC#N)c1COc1ccn(O)n1
InChIInChI=1S/C12H11N3O3S/c1-19-11-4-2-3-10(18-8-13)9(11)7-17-12-5-6-15(16)14-12/h2-6,16H,7H2,1H3
InChIKeyLBTATVYTLBNEFV-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.28
Rot. Bonds5

About [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate

[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate (PubChem CID 126576251) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate.

Molecular Properties

Compound Name[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate
PubChem CID126576251
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate
SMILESCSc1cccc(OC#N)c1COc1ccn(O)n1
InChIInChI=1S/C12H11N3O3S/c1-19-11-4-2-3-10(18-8-13)9(11)7-17-12-5-6-15(16)14-12/h2-6,16H,7H2,1H3
InChIKeyLBTATVYTLBNEFV-UHFFFAOYSA-N
XLogP2.28
TPSA80.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate?
The IUPAC name of [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate (CID 126576251) is [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate.
What is the SMILES notation for [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate?
The canonical SMILES for [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate is CSc1cccc(OC#N)c1COc1ccn(O)n1.
What is the InChIKey of [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate?
The InChIKey is LBTATVYTLBNEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-19-11-4-2-3-10(18-8-13)9(11)7-17-12-5-6-15(16)14-12/h2-6,16H,7H2,1H3.
What are the key properties of [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate?
[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate has a molecular weight of 277.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate is sourced from PubChem (CID 126576251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).