7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H8N4O2S — CID 66284101

IUPAC7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(Sc3ccc(O)cc3)ncn12
InChIInChI=1S/C11H8N4O2S/c16-7-1-3-8(4-2-7)18-10-5-9-13-14-11(17)15(9)6-12-10/h1-6,16H,(H,14,17)
InChIKeyZLOOJQWNURYCLY-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.27
Rot. Bonds2

About 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284101) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284101
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(Sc3ccc(O)cc3)ncn12
InChIInChI=1S/C11H8N4O2S/c16-7-1-3-8(4-2-7)18-10-5-9-13-14-11(17)15(9)6-12-10/h1-6,16H,(H,14,17)
InChIKeyZLOOJQWNURYCLY-UHFFFAOYSA-N
XLogP1.27
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284101) is 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(Sc3ccc(O)cc3)ncn12.
What is the InChIKey of 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZLOOJQWNURYCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c16-7-1-3-8(4-2-7)18-10-5-9-13-14-11(17)15(9)6-12-10/h1-6,16H,(H,14,17).
What are the key properties of 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 260.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).