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

C22H21N3O2S — CID 2404460

IUPAC4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CSc3nnc(C)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C22H21N3O2S/c1-3-16-9-10-19-18(12-21(26)27-20(19)11-16)14-28-22-24-23-15(2)25(22)13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyQAGBRFPPVMPXFA-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.60
Rot. Bonds6

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

4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one (PubChem CID 2404460) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
PubChem CID2404460
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CSc3nnc(C)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C22H21N3O2S/c1-3-16-9-10-19-18(12-21(26)27-20(19)11-16)14-28-22-24-23-15(2)25(22)13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3
InChIKeyQAGBRFPPVMPXFA-UHFFFAOYSA-N
XLogP4.60
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.60
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

4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 47094097
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-(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
7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 71900140
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 7989534
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 30515296
7-ethyl-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 18132864
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 41440941
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 47093813

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one (CID 2404460) is 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one is CCc1ccc2c(CSc3nnc(C)n3Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one?
The InChIKey is QAGBRFPPVMPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-16-9-10-19-18(12-21(26)27-20(19)11-16)14-28-22-24-23-15(2)25(22)13-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one?
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one has a molecular weight of 391.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one is sourced from PubChem (CID 2404460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).