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

C21H21N3O3S — CID 7651686

IUPAC7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3nnc(-c4ccoc4C)n3CC)cc(=O)oc2c1
InChIInChI=1S/C21H21N3O3S/c1-4-14-6-7-17-15(11-19(25)27-18(17)10-14)12-28-21-23-22-20(24(21)5-2)16-8-9-26-13(16)3/h6-11H,4-5,12H2,1-3H3
InChIKeySPVYIWCELLJMAE-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.83
Rot. Bonds6

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

7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7651686) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID7651686
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3nnc(-c4ccoc4C)n3CC)cc(=O)oc2c1
InChIInChI=1S/C21H21N3O3S/c1-4-14-6-7-17-15(11-19(25)27-18(17)10-14)12-28-21-23-22-20(24(21)5-2)16-8-9-26-13(16)3/h6-11H,4-5,12H2,1-3H3
InChIKeySPVYIWCELLJMAE-UHFFFAOYSA-N
XLogP4.83
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 47094097
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 29388495
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 7989534
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2633803
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 7651809
methyl 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7651805
7-ethyl-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 18132864
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 18282850
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 7651686) is 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is CCc1ccc2c(CSc3nnc(-c4ccoc4C)n3CC)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is SPVYIWCELLJMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-4-14-6-7-17-15(11-19(25)27-18(17)10-14)12-28-21-23-22-20(24(21)5-2)16-8-9-26-13(16)3/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 395.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7651686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).