6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide

C17H13N3O4S — CID 71545217

IUPAC6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1
InChIInChI=1S/C17H13N3O4S/c1-23-15-5-2-12(3-6-15)16-11-20(19-18-16)14-4-7-17-13(10-14)8-9-25(21,22)24-17/h2-11H,1H3
InChIKeyMYGNMPNPSLIBHM-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.64
Rot. Bonds3

About 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide

6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 71545217) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID71545217
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1
InChIInChI=1S/C17H13N3O4S/c1-23-15-5-2-12(3-6-15)16-11-20(19-18-16)14-4-7-17-13(10-14)8-9-25(21,22)24-17/h2-11H,1H3
InChIKeyMYGNMPNPSLIBHM-UHFFFAOYSA-N
XLogP2.64
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
CID 11638573
4-(4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide
CID 25071014
5-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-1H-1,2,3-triazole
CID 44581948
6-(4-Phenyltriazol-1-yl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71545047
N-[[1-(2,2-dioxo-1,2lambda6-benzoxathiin-6-yl)triazol-4-yl]methyl]-N-ethylethanamine
CID 71545052
6-[4-[4-(Trifluoromethoxy)phenyl]triazol-1-yl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71545216
6-[4-[3-(Trifluoromethyl)phenyl]triazol-1-yl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71545218
6-[4-(3-Methoxyphenyl)triazol-1-yl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 71545219
6-[4-(4-Chlorophenyl)triazol-1-yl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 76311101
6-[5-(3-Methoxyphenyl)triazol-1-yl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 76311102
2-[1-(2,2-Dioxo-1,2lambda6-benzoxathiin-6-yl)triazol-4-yl]aniline
CID 76314709
6-[4-[4-(Trifluoromethyl)phenyl]triazol-1-yl]-1,2lambda6-benzoxathiine 2,2-dioxide
CID 76314710

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide (CID 71545217) is 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide is COc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1.
What is the InChIKey of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is MYGNMPNPSLIBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-23-15-5-2-12(3-6-15)16-11-20(19-18-16)14-4-7-17-13(10-14)8-9-25(21,22)24-17/h2-11H,1H3.
What are the key properties of 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 355.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 71545217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).