2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one

C21H24ClN3O4S — CID 54689580

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
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/h6-7,10,12,14,26H,2-5,8-9,11H2,1H3,(H,23,24,25)
InChIKeyISNVKFSHANOLBN-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.84
Rot. Bonds7

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

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one (PubChem CID 54689580) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
PubChem CID54689580
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one
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/h6-7,10,12,14,26H,2-5,8-9,11H2,1H3,(H,23,24,25)
InChIKeyISNVKFSHANOLBN-UHFFFAOYSA-N
XLogP4.84
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one (CID 54689580) is 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3ncn[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
The InChIKey is ISNVKFSHANOLBN-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/h6-7,10,12,14,26H,2-5,8-9,11H2,1H3,(H,23,24,25).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one?
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one has a molecular weight of 449.96 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-1,2,4-triazol-5-ylsulfanyl)-3H-pyran-6-one is sourced from PubChem (CID 54689580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).