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

C24H19N3O2S — CID 2543818

IUPAC1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1ccccc1-n1c(C)nnc1SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C24H19N3O2S/c1-15-7-3-6-10-20(15)27-16(2)25-26-24(27)30-14-18-13-22(28)29-21-12-11-17-8-4-5-9-19(17)23(18)21/h3-13H,14H2,1-2H3
InChIKeyOFZMXXWHHXSYSX-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.44
Rot. Bonds4

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

1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 2543818) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID2543818
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1ccccc1-n1c(C)nnc1SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C24H19N3O2S/c1-15-7-3-6-10-20(15)27-16(2)25-26-24(27)30-14-18-13-22(28)29-21-12-11-17-8-4-5-9-19(17)23(18)21/h3-13H,14H2,1-2H3
InChIKeyOFZMXXWHHXSYSX-UHFFFAOYSA-N
XLogP5.44
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 2543818) is 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is Cc1ccccc1-n1c(C)nnc1SCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is OFZMXXWHHXSYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-15-7-3-6-10-20(15)27-16(2)25-26-24(27)30-14-18-13-22(28)29-21-12-11-17-8-4-5-9-19(17)23(18)21/h3-13H,14H2,1-2H3.
What are the key properties of 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 413.50 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2543818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).