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

C16H11FN4O3S — CID 90654827

IUPAC6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)ccc1F
InChIInChI=1S/C16H11FN4O3S/c1-9-6-10(2-5-13(9)17)14-8-21(20-18-14)11-3-4-12-15(7-11)25(23,24)19-16(12)22/h2-8H,1H3,(H,19,22)
InChIKeyNXCMIBNKQSKHPV-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.81
Rot. Bonds2

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

6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 90654827) has the molecular formula C16H11FN4O3S and a molecular weight of 358.35 g/mol. Its IUPAC name is 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID90654827
Molecular FormulaC16H11FN4O3S
Molecular Weight358.35 g/mol
Exact Mass358.05
IUPAC Name6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)ccc1F
InChIInChI=1S/C16H11FN4O3S/c1-9-6-10(2-5-13(9)17)14-8-21(20-18-14)11-3-4-12-15(7-11)25(23,24)19-16(12)22/h2-8H,1H3,(H,19,22)
InChIKeyNXCMIBNKQSKHPV-UHFFFAOYSA-N
XLogP1.81
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 90654823
CID 90654823
CID 90654824
CID 90654824
CID 90654825
CID 90654825
CID 90654829
CID 90654829
CID 47088715
CID 47088715
CID 134144576
CID 134144576
CID 134157902
CID 134157902
CID 176453809
CID 176453809
CID 155809313
CID 155809313
CID 155810850
CID 155810850
CID 118145107
CID 118145107
CID 121363152
CID 121363152

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 90654827) is 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one is Cc1cc(-c2cn(-c3ccc4c(c3)S(=O)(=O)NC4=O)nn2)ccc1F.
What is the InChIKey of 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NXCMIBNKQSKHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O3S/c1-9-6-10(2-5-13(9)17)14-8-21(20-18-14)11-3-4-12-15(7-11)25(23,24)19-16(12)22/h2-8H,1H3,(H,19,22).
What are the key properties of 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one?
6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 358.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 90654827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).