6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione

C22H26ClN3O5S — CID 10390397

IUPAC6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3ncn[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-29-17-10-18(30-2)15(23)9-13(17)7-8-22(14-5-3-4-6-14)11-16(27)19(20(28)31-22)32-21-24-12-25-26-21/h9-10,12,14,19H,3-8,11H2,1-2H3,(H,24,25,26)
InChIKeyKWEZNNRRKKAIPH-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.01
Rot. Bonds8

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione (PubChem CID 10390397) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
PubChem CID10390397
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3ncn[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C22H26ClN3O5S/c1-29-17-10-18(30-2)15(23)9-13(17)7-8-22(14-5-3-4-6-14)11-16(27)19(20(28)31-22)32-21-24-12-25-26-21/h9-10,12,14,19H,3-8,11H2,1-2H3,(H,24,25,26)
InChIKeyKWEZNNRRKKAIPH-UHFFFAOYSA-N
XLogP4.01
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-chloro-2,4-dimethoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-3-ylsulfanyl)-3H-pyran-6-one
CID 54689551
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 9983767
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyloxane-2,4-dione
CID 10099107
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 10369058
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10433871
Methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 90913702
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90934396
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxane-2,4-dione
CID 91044755
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1-methyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91141327
6-(3-chloro-4-methoxyphenethyl)-6-cyclopentyl-4-hydroxy-3-(4-methyl-4H-1,2,4-triazol-3-ylthio)-5,6-dihydropyran-2-one
CID 91338415
6-[2-(5-Chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91347249
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91436584

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione (CID 10390397) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3ncn[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
The InChIKey is KWEZNNRRKKAIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-29-17-10-18(30-2)15(23)9-13(17)7-8-22(14-5-3-4-6-14)11-16(27)19(20(28)31-22)32-21-24-12-25-26-21/h9-10,12,14,19H,3-8,11H2,1-2H3,(H,24,25,26).
What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione has a molecular weight of 479.99 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 10390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).