3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C25H32ClN3O4S — CID 91518496

IUPAC3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3C(C)(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H32ClN3O4S/c1-24(2,3)29-15-27-28-23(29)34-21-19(30)14-25(33-22(21)31,17-7-5-6-8-17)12-11-16-9-10-20(32-4)18(26)13-16/h9-10,13,15,17,21H,5-8,11-12,14H2,1-4H3
InChIKeyZTZKJXBICGKKDI-UHFFFAOYSA-N
MW506.07 g/mol
LogP5.23
Rot. Bonds7

About 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 91518496) has the molecular formula C25H32ClN3O4S and a molecular weight of 506.07 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
PubChem CID91518496
Molecular FormulaC25H32ClN3O4S
Molecular Weight506.07 g/mol
Exact Mass505.18
IUPAC Name3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3C(C)(C)C)C(=O)O2)cc1Cl
InChIInChI=1S/C25H32ClN3O4S/c1-24(2,3)29-15-27-28-23(29)34-21-19(30)14-25(33-22(21)31,17-7-5-6-8-17)12-11-16-9-10-20(32-4)18(26)13-16/h9-10,13,15,17,21H,5-8,11-12,14H2,1-4H3
InChIKeyZTZKJXBICGKKDI-UHFFFAOYSA-N
XLogP5.23
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 55.23
H-Bond Donors ≤ 50
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-(3-chloro-4-methoxy-phenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 54697169
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-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10390397
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)oxane-2,4-dione
CID 10433871
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-5-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one
CID 58762317
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
CID 58762369
5-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
CID 58762538
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
Methyl 5-[6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
CID 91003953
6-[2-(3-Chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(1-ethyltetrazol-5-yl)sulfanyloxane-2,4-dione
CID 91043898

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 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) is 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3C(C)(C)C)C(=O)O2)cc1Cl.
What is the InChIKey of 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The InChIKey is ZTZKJXBICGKKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4S/c1-24(2,3)29-15-27-28-23(29)34-21-19(30)14-25(33-22(21)31,17-7-5-6-8-17)12-11-16-9-10-20(32-4)18(26)13-16/h9-10,13,15,17,21H,5-8,11-12,14H2,1-4H3.
What are the key properties of 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 506.07 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 91518496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).