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

C21H24ClN3O4S — CID 10433871

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3ncn[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C21H24ClN3O4S/c1-28-17-7-6-13(10-15(17)22)8-9-21(14-4-2-3-5-14)11-16(26)18(19(27)29-21)30-20-23-12-24-25-20/h6-7,10,12,14,18H,2-5,8-9,11H2,1H3,(H,23,24,25)
InChIKeyGLVYNEGOHMANQE-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.01
Rot. Bonds7

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

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione (PubChem CID 10433871) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
PubChem CID10433871
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3ncn[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C21H24ClN3O4S/c1-28-17-7-6-13(10-15(17)22)8-9-21(14-4-2-3-5-14)11-16(26)18(19(27)29-21)30-20-23-12-24-25-20/h6-7,10,12,14,18H,2-5,8-9,11H2,1H3,(H,23,24,25)
InChIKeyGLVYNEGOHMANQE-UHFFFAOYSA-N
XLogP4.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-3-ylsulfanyl)-3H-pyran-6-one
CID 54689580
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10390397
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 90687065
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-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 90958449
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91043898
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-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
CID 91436584
3-[(4-Tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 91518496
6-(3-chloro-4-methoxyphenethyl)-6-cyclopentyl-4-hydroxy-3-(1-methyl-1H-tetrazol-5-ylthio)-5,6-dihydropyran-2-one
CID 91574311
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
CID 142828018
1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 7628413

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione (CID 10433871) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3ncn[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
The InChIKey is GLVYNEGOHMANQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-28-17-7-6-13(10-15(17)22)8-9-21(14-4-2-3-5-14)11-16(26)18(19(27)29-21)30-20-23-12-24-25-20/h6-7,10,12,14,18H,2-5,8-9,11H2,1H3,(H,23,24,25).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione has a molecular weight of 449.96 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 10433871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).