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

C25H32ClN3O4S — CID 58762538

IUPAC5-[(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
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/h9-10,13,15,17,30H,5-8,11-12,14H2,1-4H3
InChIKeyHDPBCDSIFPKUBV-UHFFFAOYSA-N
MW506.07 g/mol
LogP6.07
Rot. Bonds7

About 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

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 (PubChem CID 58762538) has the molecular formula C25H32ClN3O4S and a molecular weight of 506.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID58762538
Molecular FormulaC25H32ClN3O4S
Molecular Weight506.07 g/mol
Exact Mass505.18
IUPAC Name5-[(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
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/h9-10,13,15,17,30H,5-8,11-12,14H2,1-4H3
InChIKeyHDPBCDSIFPKUBV-UHFFFAOYSA-N
XLogP6.07
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3nncn3C(C)(C)C)C(=O)O2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is HDPBCDSIFPKUBV-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/h9-10,13,15,17,30H,5-8,11-12,14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 506.07 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58762538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).