7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one

C27H21N3O6S — CID 141442316

IUPAC7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCC(O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)cc2o1
InChIInChI=1S/C27H21N3O6S/c31-19-7-1-17(2-8-19)25-26(18-3-9-20(32)10-4-18)29-30-27(28-25)37-15-21(33)14-35-22-11-5-16-6-12-24(34)36-23(16)13-22/h1-13,21,31-33H,14-15H2
InChIKeyWJRGBDYKTWSHNU-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.26
Rot. Bonds8

About 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one

7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one (PubChem CID 141442316) has the molecular formula C27H21N3O6S and a molecular weight of 515.55 g/mol. Its IUPAC name is 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one.

Molecular Properties

Compound Name7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
PubChem CID141442316
Molecular FormulaC27H21N3O6S
Molecular Weight515.55 g/mol
Exact Mass515.12
IUPAC Name7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCC(O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)cc2o1
InChIInChI=1S/C27H21N3O6S/c31-19-7-1-17(2-8-19)25-26(18-3-9-20(32)10-4-18)29-30-27(28-25)37-15-21(33)14-35-22-11-5-16-6-12-24(34)36-23(16)13-22/h1-13,21,31-33H,14-15H2
InChIKeyWJRGBDYKTWSHNU-UHFFFAOYSA-N
XLogP4.26
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
The IUPAC name of 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one (CID 141442316) is 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one.
What is the SMILES notation for 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
The canonical SMILES for 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one is O=c1ccc2ccc(OCC(O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)cc2o1.
What is the InChIKey of 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
The InChIKey is WJRGBDYKTWSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6S/c31-19-7-1-17(2-8-19)25-26(18-3-9-20(32)10-4-18)29-30-27(28-25)37-15-21(33)14-35-22-11-5-16-6-12-24(34)36-23(16)13-22/h1-13,21,31-33H,14-15H2.
What are the key properties of 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one has a molecular weight of 515.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one is sourced from PubChem (CID 141442316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).