7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one

C26H21N3O3S — CID 46933329

IUPAC7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one
SMILESCc1c(OCc2n[nH]c(=S)n2Cc2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C26H21N3O3S/c1-17-22(31-16-23-27-28-26(33)29(23)15-18-8-4-2-5-9-18)13-12-20-21(14-24(30)32-25(17)20)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,28,33)
InChIKeyVJMYHJBIXQWELX-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.65
Rot. Bonds6

About 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one

7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one (PubChem CID 46933329) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one
PubChem CID46933329
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one
SMILESCc1c(OCc2n[nH]c(=S)n2Cc2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C26H21N3O3S/c1-17-22(31-16-23-27-28-26(33)29(23)15-18-8-4-2-5-9-18)13-12-20-21(14-24(30)32-25(17)20)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,28,33)
InChIKeyVJMYHJBIXQWELX-UHFFFAOYSA-N
XLogP5.65
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one?
The IUPAC name of 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one (CID 46933329) is 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one.
What is the SMILES notation for 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one?
The canonical SMILES for 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one is Cc1c(OCc2n[nH]c(=S)n2Cc2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one?
The InChIKey is VJMYHJBIXQWELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-17-22(31-16-23-27-28-26(33)29(23)15-18-8-4-2-5-9-18)13-12-20-21(14-24(30)32-25(17)20)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,28,33).
What are the key properties of 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one?
7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one has a molecular weight of 455.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 46933329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).