3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C22H27N3O5S — CID 54689573

IUPAC3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1
InChIInChI=1S/C22H27N3O5S/c1-25-20(28)23-24-21(25)31-18-17(26)13-22(30-19(18)27,15-5-3-4-6-15)12-11-14-7-9-16(29-2)10-8-14/h7-10,15,26H,3-6,11-13H2,1-2H3,(H,23,28)
InChIKeyRVGHIGNPOLNJAT-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.49
Rot. Bonds7

About 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 54689573) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID54689573
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1
InChIInChI=1S/C22H27N3O5S/c1-25-20(28)23-24-21(25)31-18-17(26)13-22(30-19(18)27,15-5-3-4-6-15)12-11-14-7-9-16(29-2)10-8-14/h7-10,15,26H,3-6,11-13H2,1-2H3,(H,23,28)
InChIKeyRVGHIGNPOLNJAT-UHFFFAOYSA-N
XLogP3.49
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 54689573) is 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1.
What is the InChIKey of 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RVGHIGNPOLNJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-25-20(28)23-24-21(25)31-18-17(26)13-22(30-19(18)27,15-5-3-4-6-15)12-11-14-7-9-16(29-2)10-8-14/h7-10,15,26H,3-6,11-13H2,1-2H3,(H,23,28).
What are the key properties of 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 445.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopentyl-4-hydroxy-2-[2-(4-methoxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 54689573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).