7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one

C20H17N3O4S — CID 10046219

IUPAC7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(-n2c(COc3ccc4c(C)cc(=O)oc4c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O4S/c1-12-9-19(24)27-17-10-15(7-8-16(12)17)26-11-18-21-22-20(28)23(18)13-3-5-14(25-2)6-4-13/h3-10H,11H2,1-2H3,(H,22,28)
InChIKeyGDCZNOARQNFBKI-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.93
Rot. Bonds5

About 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one

7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one (PubChem CID 10046219) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
PubChem CID10046219
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
SMILESCOc1ccc(-n2c(COc3ccc4c(C)cc(=O)oc4c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O4S/c1-12-9-19(24)27-17-10-15(7-8-16(12)17)26-11-18-21-22-20(28)23(18)13-3-5-14(25-2)6-4-13/h3-10H,11H2,1-2H3,(H,22,28)
InChIKeyGDCZNOARQNFBKI-UHFFFAOYSA-N
XLogP3.93
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one (CID 10046219) is 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one is COc1ccc(-n2c(COc3ccc4c(C)cc(=O)oc4c3)n[nH]c2=S)cc1.
What is the InChIKey of 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is GDCZNOARQNFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-12-9-19(24)27-17-10-15(7-8-16(12)17)26-11-18-21-22-20(28)23(18)13-3-5-14(25-2)6-4-13/h3-10H,11H2,1-2H3,(H,22,28).
What are the key properties of 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 395.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 10046219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).