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

C29H25N3O4S — CID 141442294

IUPAC7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
SMILESCc1ccc(-c2nnc(SCC(O)COc3ccc4ccc(=O)oc4c3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H25N3O4S/c1-18-3-7-21(8-4-18)27-28(22-9-5-19(2)6-10-22)31-32-29(30-27)37-17-23(33)16-35-24-13-11-20-12-14-26(34)36-25(20)15-24/h3-15,23,33H,16-17H2,1-2H3
InChIKeyDEWIIBHTQJJZRK-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.46
Rot. Bonds8

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

7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one (PubChem CID 141442294) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one.

Molecular Properties

Compound Name7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
PubChem CID141442294
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
SMILESCc1ccc(-c2nnc(SCC(O)COc3ccc4ccc(=O)oc4c3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H25N3O4S/c1-18-3-7-21(8-4-18)27-28(22-9-5-19(2)6-10-22)31-32-29(30-27)37-17-23(33)16-35-24-13-11-20-12-14-26(34)36-25(20)15-24/h3-15,23,33H,16-17H2,1-2H3
InChIKeyDEWIIBHTQJJZRK-UHFFFAOYSA-N
XLogP5.46
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

7-[3-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
CID 141442316
7-(2-hydroxypentoxy)chromen-2-one
CID 130287251
(2R)-2-hydroxy-3-(2-oxochromen-7-yl)oxypropanal
CID 101223869
7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
7-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxoheptoxy]chromen-2-one
CID 101085580
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-(4-methylphenyl)chromen-2-one
CID 50994676
7-[2-hydroxy-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]but-3-enoxy]chromen-2-one
CID 15463230
7-[(2S,6R)-2,6,7-trihydroxy-7-methyl-3-methylideneoctoxy]chromen-2-one
CID 162898481
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
The IUPAC name of 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one (CID 141442294) is 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one.
What is the SMILES notation for 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
The canonical SMILES for 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one is Cc1ccc(-c2nnc(SCC(O)COc3ccc4ccc(=O)oc4c3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
The InChIKey is DEWIIBHTQJJZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-18-3-7-21(8-4-18)27-28(22-9-5-19(2)6-10-22)31-32-29(30-27)37-17-23(33)16-35-24-13-11-20-12-14-26(34)36-25(20)15-24/h3-15,23,33H,16-17H2,1-2H3.
What are the key properties of 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one?
7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one has a molecular weight of 511.60 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one is sourced from PubChem (CID 141442294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).