6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one

C22H19Cl2N3O3S — CID 112785228

IUPAC6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
SMILESCCc1cc2oc(=O)cc(CSc3nnc(COc4ccc(Cl)cc4)n3C)c2cc1Cl
InChIInChI=1S/C22H19Cl2N3O3S/c1-3-13-8-19-17(10-18(13)24)14(9-21(28)30-19)12-31-22-26-25-20(27(22)2)11-29-16-6-4-15(23)5-7-16/h4-10H,3,11-12H2,1-2H3
InChIKeyXUANFZQBUQRYJN-UHFFFAOYSA-N
MW476.39 g/mol
LogP5.66
Rot. Bonds7

About 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one

6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one (PubChem CID 112785228) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
PubChem CID112785228
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
SMILESCCc1cc2oc(=O)cc(CSc3nnc(COc4ccc(Cl)cc4)n3C)c2cc1Cl
InChIInChI=1S/C22H19Cl2N3O3S/c1-3-13-8-19-17(10-18(13)24)14(9-21(28)30-19)12-31-22-26-25-20(27(22)2)11-29-16-6-4-15(23)5-7-16/h4-10H,3,11-12H2,1-2H3
InChIKeyXUANFZQBUQRYJN-UHFFFAOYSA-N
XLogP5.66
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 112784951
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176636
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27093780
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21164557
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864075
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4819120
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7427352

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
The IUPAC name of 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one (CID 112785228) is 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one is CCc1cc2oc(=O)cc(CSc3nnc(COc4ccc(Cl)cc4)n3C)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
The InChIKey is XUANFZQBUQRYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c1-3-13-8-19-17(10-18(13)24)14(9-21(28)30-19)12-31-22-26-25-20(27(22)2)11-29-16-6-4-15(23)5-7-16/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one?
6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one has a molecular weight of 476.39 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one is sourced from PubChem (CID 112785228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).