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

C23H17N3O2S — CID 7818101

IUPAC1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1ccc(-c2nc(SCc3cc(=O)oc4ccc5ccccc5c34)n[nH]2)cc1
InChIInChI=1S/C23H17N3O2S/c1-14-6-8-16(9-7-14)22-24-23(26-25-22)29-13-17-12-20(27)28-19-11-10-15-4-2-3-5-18(15)21(17)19/h2-12H,13H2,1H3,(H,24,25,26)
InChIKeyWJSMWAWQLJNVIH-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.33
Rot. Bonds4

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

1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 7818101) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID7818101
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1ccc(-c2nc(SCc3cc(=O)oc4ccc5ccccc5c34)n[nH]2)cc1
InChIInChI=1S/C23H17N3O2S/c1-14-6-8-16(9-7-14)22-24-23(26-25-22)29-13-17-12-20(27)28-19-11-10-15-4-2-3-5-18(15)21(17)19/h2-12H,13H2,1H3,(H,24,25,26)
InChIKeyWJSMWAWQLJNVIH-UHFFFAOYSA-N
XLogP5.33
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one with MolForge

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Related Compounds

1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 4823316
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7723371
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135435235
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2669083
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 112782015
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7398486
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7398560
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3917388

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 7818101) is 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is Cc1ccc(-c2nc(SCc3cc(=O)oc4ccc5ccccc5c34)n[nH]2)cc1.
What is the InChIKey of 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is WJSMWAWQLJNVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-14-6-8-16(9-7-14)22-24-23(26-25-22)29-13-17-12-20(27)28-19-11-10-15-4-2-3-5-18(15)21(17)19/h2-12H,13H2,1H3,(H,24,25,26).
What are the key properties of 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 399.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 7818101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).