4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one

C26H23N3O3S — CID 47094097

IUPAC4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H23N3O3S/c1-3-18-9-10-22-20(14-24(30)32-23(22)13-18)16-33-26-28-27-25(21-11-12-31-17(21)2)29(26)15-19-7-5-4-6-8-19/h4-14H,3,15-16H2,1-2H3
InChIKeyQPSJWECDLYPYLW-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.86
Rot. Bonds7

About 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one

4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one (PubChem CID 47094097) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
PubChem CID47094097
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H23N3O3S/c1-3-18-9-10-22-20(14-24(30)32-23(22)13-18)16-33-26-28-27-25(21-11-12-31-17(21)2)29(26)15-19-7-5-4-6-8-19/h4-14H,3,15-16H2,1-2H3
InChIKeyQPSJWECDLYPYLW-UHFFFAOYSA-N
XLogP5.86
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7651686
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472951
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
CID 112785511
methyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 18122401
ethyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 16542668
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 29388495
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217
7-ethyl-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 18132864
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2650682
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 7989534
1-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2411049

Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one (CID 47094097) is 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one is CCc1ccc2c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
The InChIKey is QPSJWECDLYPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-3-18-9-10-22-20(14-24(30)32-23(22)13-18)16-33-26-28-27-25(21-11-12-31-17(21)2)29(26)15-19-7-5-4-6-8-19/h4-14H,3,15-16H2,1-2H3.
What are the key properties of 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one has a molecular weight of 457.56 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one is sourced from PubChem (CID 47094097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).