1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone

C27H26N4O3S — CID 71520430

IUPAC1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C27H26N4O3S/c32-17-25(33)21-9-7-19(8-10-21)20-11-13-23(14-12-20)34-18-26-29-30-27(35-24-5-1-2-6-24)31(26)22-4-3-15-28-16-22/h3-4,7-16,24,32H,1-2,5-6,17-18H2
InChIKeyUWDXXPBXXHGOIJ-UHFFFAOYSA-N
MW486.60 g/mol
LogP5.12
Rot. Bonds9

About 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone

1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone (PubChem CID 71520430) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone
PubChem CID71520430
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C27H26N4O3S/c32-17-25(33)21-9-7-19(8-10-21)20-11-13-23(14-12-20)34-18-26-29-30-27(35-24-5-1-2-6-24)31(26)22-4-3-15-28-16-22/h3-4,7-16,24,32H,1-2,5-6,17-18H2
InChIKeyUWDXXPBXXHGOIJ-UHFFFAOYSA-N
XLogP5.12
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone (CID 71520430) is 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone is O=C(CO)c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone?
The InChIKey is UWDXXPBXXHGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c32-17-25(33)21-9-7-19(8-10-21)20-11-13-23(14-12-20)34-18-26-29-30-27(35-24-5-1-2-6-24)31(26)22-4-3-15-28-16-22/h3-4,7-16,24,32H,1-2,5-6,17-18H2.
What are the key properties of 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone?
1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone has a molecular weight of 486.60 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 71520430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).