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

C27H26N4O2S — CID 71521034

IUPAC1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIInChI=1S/C27H26N4O2S/c1-19(32)24-10-4-5-11-25(24)20-12-14-22(15-13-20)33-18-26-29-30-27(34-23-8-2-3-9-23)31(26)21-7-6-16-28-17-21/h4-7,10-17,23H,2-3,8-9,18H2,1H3
InChIKeyPVSKWWAXHIQIGR-UHFFFAOYSA-N
MW470.60 g/mol
LogP6.15
Rot. Bonds8

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

1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone (PubChem CID 71521034) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
PubChem CID71521034
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
InChIInChI=1S/C27H26N4O2S/c1-19(32)24-10-4-5-11-25(24)20-12-14-22(15-13-20)33-18-26-29-30-27(34-23-8-2-3-9-23)31(26)21-7-6-16-28-17-21/h4-7,10-17,23H,2-3,8-9,18H2,1H3
InChIKeyPVSKWWAXHIQIGR-UHFFFAOYSA-N
XLogP6.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone (CID 71521034) is 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1.
What is the InChIKey of 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?
The InChIKey is PVSKWWAXHIQIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-19(32)24-10-4-5-11-25(24)20-12-14-22(15-13-20)33-18-26-29-30-27(34-23-8-2-3-9-23)31(26)21-7-6-16-28-17-21/h4-7,10-17,23H,2-3,8-9,18H2,1H3.
What are the key properties of 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone?
1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone has a molecular weight of 470.60 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone is sourced from PubChem (CID 71521034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).