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

C26H23N5OS — CID 71520305

IUPAC4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C26H23N5OS/c27-16-19-7-9-20(10-8-19)21-11-13-23(14-12-21)32-18-25-29-30-26(33-24-5-1-2-6-24)31(25)22-4-3-15-28-17-22/h3-4,7-15,17,24H,1-2,5-6,18H2
InChIKeyVLNFUWCKPSFXST-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.81
Rot. Bonds7

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

4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile (PubChem CID 71520305) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile
PubChem CID71520305
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C26H23N5OS/c27-16-19-7-9-20(10-8-19)21-11-13-23(14-12-21)32-18-25-29-30-26(33-24-5-1-2-6-24)31(25)22-4-3-15-28-17-22/h3-4,7-15,17,24H,1-2,5-6,18H2
InChIKeyVLNFUWCKPSFXST-UHFFFAOYSA-N
XLogP5.81
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile (CID 71520305) is 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.
What is the InChIKey of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile?
The InChIKey is VLNFUWCKPSFXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c27-16-19-7-9-20(10-8-19)21-11-13-23(14-12-21)32-18-25-29-30-26(33-24-5-1-2-6-24)31(25)22-4-3-15-28-17-22/h3-4,7-15,17,24H,1-2,5-6,18H2.
What are the key properties of 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile?
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile has a molecular weight of 453.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 71520305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).