4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one

C15H10N4O2S — CID 57400205

IUPAC4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(c2cn(-c3ccc4ncsc4c3)nn2)C=C1
InChIInChI=1S/C15H10N4O2S/c20-11-3-5-15(21,6-4-11)14-8-19(18-17-14)10-1-2-12-13(7-10)22-9-16-12/h1-9,21H
InChIKeyXBIQDYMHYXIZEL-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.76
Rot. Bonds2

About 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one

4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 57400205) has the molecular formula C15H10N4O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID57400205
Molecular FormulaC15H10N4O2S
Molecular Weight310.34 g/mol
Exact Mass310.05
IUPAC Name4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one
SMILESO=C1C=CC(O)(c2cn(-c3ccc4ncsc4c3)nn2)C=C1
InChIInChI=1S/C15H10N4O2S/c20-11-3-5-15(21,6-4-11)14-8-19(18-17-14)10-1-2-12-13(7-10)22-9-16-12/h1-9,21H
InChIKeyXBIQDYMHYXIZEL-UHFFFAOYSA-N
XLogP1.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one (CID 57400205) is 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one is O=C1C=CC(O)(c2cn(-c3ccc4ncsc4c3)nn2)C=C1.
What is the InChIKey of 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is XBIQDYMHYXIZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S/c20-11-3-5-15(21,6-4-11)14-8-19(18-17-14)10-1-2-12-13(7-10)22-9-16-12/h1-9,21H.
What are the key properties of 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one?
4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 310.34 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzothiazol-6-yl)triazol-4-yl]-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 57400205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).