6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C26H21N3O2S — CID 155815431

IUPAC6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)oc4ccc(C)cc34)n2-c2ccccc2)cc1
InChIInChI=1S/C26H21N3O2S/c1-17-8-11-19(12-9-17)25-27-28-26(29(25)21-6-4-3-5-7-21)32-16-20-15-24(30)31-23-13-10-18(2)14-22(20)23/h3-15H,16H2,1-2H3
InChIKeyOFNPEYWFEVKDNL-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.95
Rot. Bonds5

About 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 155815431) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID155815431
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)oc4ccc(C)cc34)n2-c2ccccc2)cc1
InChIInChI=1S/C26H21N3O2S/c1-17-8-11-19(12-9-17)25-27-28-26(29(25)21-6-4-3-5-7-21)32-16-20-15-24(30)31-23-13-10-18(2)14-22(20)23/h3-15H,16H2,1-2H3
InChIKeyOFNPEYWFEVKDNL-UHFFFAOYSA-N
XLogP5.95
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3838840
4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[h]chromen-2-one
CID 155809472
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
4-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3380296
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472951
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768
3-[(2-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841245
3-[(3-methylphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3949955
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 27762512

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 155815431) is 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is Cc1ccc(-c2nnc(SCc3cc(=O)oc4ccc(C)cc34)n2-c2ccccc2)cc1.
What is the InChIKey of 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is OFNPEYWFEVKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-17-8-11-19(12-9-17)25-27-28-26(29(25)21-6-4-3-5-7-21)32-16-20-15-24(30)31-23-13-10-18(2)14-22(20)23/h3-15H,16H2,1-2H3.
What are the key properties of 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 439.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 155815431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).