8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C18H14N4O3S — CID 136784366

IUPAC8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCOc1cc(-c2cnn3c(=O)[nH]cnc23)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C18H14N4O3S/c1-25-15-8-11(14-9-21-22-17(14)19-10-20-18(22)24)2-7-16(15)26-13-5-3-12(23)4-6-13/h2-10,23H,1H3,(H,19,20,24)
InChIKeyWWWJPDNYCFLFAZ-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.95
Rot. Bonds4

About 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136784366) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136784366
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCOc1cc(-c2cnn3c(=O)[nH]cnc23)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C18H14N4O3S/c1-25-15-8-11(14-9-21-22-17(14)19-10-20-18(22)24)2-7-16(15)26-13-5-3-12(23)4-6-13/h2-10,23H,1H3,(H,19,20,24)
InChIKeyWWWJPDNYCFLFAZ-UHFFFAOYSA-N
XLogP2.95
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136784366) is 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is COc1cc(-c2cnn3c(=O)[nH]cnc23)ccc1Sc1ccc(O)cc1.
What is the InChIKey of 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is WWWJPDNYCFLFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-25-15-8-11(14-9-21-22-17(14)19-10-20-18(22)24)2-7-16(15)26-13-5-3-12(23)4-6-13/h2-10,23H,1H3,(H,19,20,24).
What are the key properties of 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 366.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-hydroxyphenyl)sulfanyl-3-methoxyphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136784366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).