6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one

C16H12N4O3S — CID 90654824

IUPAC6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIInChI=1S/C16H12N4O3S/c1-10-3-2-4-11(7-10)14-9-20(19-17-14)12-5-6-13-15(8-12)24(22,23)18-16(13)21/h2-9H,1H3,(H,18,21)
InChIKeyARHKFMAWHLNWAS-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.67
Rot. Bonds2

About 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one

6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 90654824) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID90654824
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1
InChIInChI=1S/C16H12N4O3S/c1-10-3-2-4-11(7-10)14-9-20(19-17-14)12-5-6-13-15(8-12)24(22,23)18-16(13)21/h2-9H,1H3,(H,18,21)
InChIKeyARHKFMAWHLNWAS-UHFFFAOYSA-N
XLogP1.67
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 90654824) is 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cccc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)c1.
What is the InChIKey of 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is ARHKFMAWHLNWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-10-3-2-4-11(7-10)14-9-20(19-17-14)12-5-6-13-15(8-12)24(22,23)18-16(13)21/h2-9H,1H3,(H,18,21).
What are the key properties of 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 340.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 90654824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).