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

C26H34FN3O5S — CID 58762479

IUPAC3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C26H34FN3O5S/c1-15(2)30-24(33)28-29-25(30)36-22-20(31)14-26(35-23(22)32,18-7-5-6-8-18)12-11-17-9-10-21(19(27)13-17)34-16(3)4/h9-10,13,15-16,18,31H,5-8,11-12,14H2,1-4H3,(H,28,33)
InChIKeyPXXVPLWASJWOIW-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.45
Rot. Bonds9

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

3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 58762479) has the molecular formula C26H34FN3O5S and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID58762479
Molecular FormulaC26H34FN3O5S
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC Name3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1F
InChIInChI=1S/C26H34FN3O5S/c1-15(2)30-24(33)28-29-25(30)36-22-20(31)14-26(35-23(22)32,18-7-5-6-8-18)12-11-17-9-10-21(19(27)13-17)34-16(3)4/h9-10,13,15-16,18,31H,5-8,11-12,14H2,1-4H3,(H,28,33)
InChIKeyPXXVPLWASJWOIW-UHFFFAOYSA-N
XLogP5.45
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-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-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 58762479) is 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)Oc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1F.
What is the InChIKey of 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is PXXVPLWASJWOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5S/c1-15(2)30-24(33)28-29-25(30)36-22-20(31)14-26(35-23(22)32,18-7-5-6-8-18)12-11-17-9-10-21(19(27)13-17)34-16(3)4/h9-10,13,15-16,18,31H,5-8,11-12,14H2,1-4H3,(H,28,33).
What are the key properties of 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 519.64 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopentyl-2-[2-(3-fluoro-4-propan-2-yloxyphenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58762479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).