6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide

C16H11N3O3S — CID 71545047

IUPAC6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-n3cc(-c4ccccc4)nn3)ccc2O1
InChIInChI=1S/C16H11N3O3S/c20-23(21)9-8-13-10-14(6-7-16(13)22-23)19-11-15(17-18-19)12-4-2-1-3-5-12/h1-11H
InChIKeyQPIOYQHQKNXZCF-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.63
Rot. Bonds2

About 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide

6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 71545047) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID71545047
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-n3cc(-c4ccccc4)nn3)ccc2O1
InChIInChI=1S/C16H11N3O3S/c20-23(21)9-8-13-10-14(6-7-16(13)22-23)19-11-15(17-18-19)12-4-2-1-3-5-12/h1-11H
InChIKeyQPIOYQHQKNXZCF-UHFFFAOYSA-N
XLogP2.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide (CID 71545047) is 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide is O=S1(=O)C=Cc2cc(-n3cc(-c4ccccc4)nn3)ccc2O1.
What is the InChIKey of 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is QPIOYQHQKNXZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-23(21)9-8-13-10-14(6-7-16(13)22-23)19-11-15(17-18-19)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide?
6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 325.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenyltriazol-1-yl)-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 71545047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).