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

C20H16ClN3O3S — CID 71462560

IUPAC7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C20H16ClN3O3S/c1-11-12(2)19(25)27-17-9-15(7-8-16(11)17)26-10-18-22-23-20(28)24(18)14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,23,28)
InChIKeyGZRBKXJOCUWHDI-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.89
Rot. Bonds4

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

7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one (PubChem CID 71462560) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one
PubChem CID71462560
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C20H16ClN3O3S/c1-11-12(2)19(25)27-17-9-15(7-8-16(11)17)26-10-18-22-23-20(28)24(18)14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,23,28)
InChIKeyGZRBKXJOCUWHDI-UHFFFAOYSA-N
XLogP4.89
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.89
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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Related Compounds

7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
CID 10023892
7-[[5-(4-Chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-4-methylchromen-2-one
CID 10408658
1-(4-Chlorophenyl)-3-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea
CID 12455108
1-(4-Chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea
CID 71459050
7-[[5-(4-Chloroanilino)-1,3,4-thiadiazol-2-yl]methoxy]-3,4-dimethylchromen-2-one
CID 71460855
4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 769937
4-(3-Chlorophenyl)-5-((o-tolyloxy)methyl)-4H-1,2,4-triazole-3-thiol
CID 864575
2-(4-Chlorophenyl)-5-methyl-4-[2-(4-methyl-2-oxochromen-7-yl)oxyethyl]-1,2,4-triazol-3-one
CID 71652845
s-Triazole-2-thiol, 5-(4-biphenoxymethyl)-1-(p-chlorophenyl)-
CID 3052504
4-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]benzoic Acid
CID 4644869
7-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
CID 10046219
4-methyl-7-[[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]chromen-2-one
CID 10249128

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one (CID 71462560) is 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCc3n[nH]c(=S)n3-c3ccc(Cl)cc3)cc2oc1=O.
What is the InChIKey of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is GZRBKXJOCUWHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-11-12(2)19(25)27-17-9-15(7-8-16(11)17)26-10-18-22-23-20(28)24(18)14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,23,28).
What are the key properties of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one?
7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 413.89 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 71462560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).