4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one

C20H17N3O3S — CID 10249128

IUPAC4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one
SMILESCc1ccc(-n2c(COc3ccc4c(C)cc(=O)oc4c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O3S/c1-12-3-5-14(6-4-12)23-18(21-22-20(23)27)11-25-15-7-8-16-13(2)9-19(24)26-17(16)10-15/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyLQBDSLQUOOEMFU-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.23
Rot. Bonds4

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

4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one (PubChem CID 10249128) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one
PubChem CID10249128
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one
SMILESCc1ccc(-n2c(COc3ccc4c(C)cc(=O)oc4c3)n[nH]c2=S)cc1
InChIInChI=1S/C20H17N3O3S/c1-12-3-5-14(6-4-12)23-18(21-22-20(23)27)11-25-15-7-8-16-13(2)9-19(24)26-17(16)10-15/h3-10H,11H2,1-2H3,(H,22,27)
InChIKeyLQBDSLQUOOEMFU-UHFFFAOYSA-N
XLogP4.23
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.23
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 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one (CID 10249128) is 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one is Cc1ccc(-n2c(COc3ccc4c(C)cc(=O)oc4c3)n[nH]c2=S)cc1.
What is the InChIKey of 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one?
The InChIKey is LQBDSLQUOOEMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12-3-5-14(6-4-12)23-18(21-22-20(23)27)11-25-15-7-8-16-13(2)9-19(24)26-17(16)10-15/h3-10H,11H2,1-2H3,(H,22,27).
What are the key properties of 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one?
4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one has a molecular weight of 379.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one is sourced from PubChem (CID 10249128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).