6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide

C17H13N3O4S — CID 71545219

IUPAC6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIInChI=1S/C17H13N3O4S/c1-23-15-4-2-3-12(10-15)16-11-20(19-18-16)14-5-6-17-13(9-14)7-8-25(21,22)24-17/h2-11H,1H3
InChIKeyNMQKXXPUGDIISQ-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.64
Rot. Bonds3

About 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide

6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 71545219) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID71545219
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIInChI=1S/C17H13N3O4S/c1-23-15-4-2-3-12(10-15)16-11-20(19-18-16)14-5-6-17-13(9-14)7-8-25(21,22)24-17/h2-11H,1H3
InChIKeyNMQKXXPUGDIISQ-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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide (CID 71545219) is 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide is COc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1.
What is the InChIKey of 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is NMQKXXPUGDIISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-23-15-4-2-3-12(10-15)16-11-20(19-18-16)14-5-6-17-13(9-14)7-8-25(21,22)24-17/h2-11H,1H3.
What are the key properties of 6-[4-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
6-[4-(3-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-(3-methoxyphenyl)triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 71545219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).