3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

C25H23N5O3S — CID 71520635

IUPAC3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C25H23N5O3S/c31-30(32)20-11-7-18(8-12-20)19-9-13-22(14-10-19)33-17-24-27-28-25(34-23-5-1-2-6-23)29(24)21-4-3-15-26-16-21/h3-4,7-16,23H,1-2,5-6,17H2
InChIKeyGKKAUXFLHZXPSP-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.85
Rot. Bonds8

About 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine (PubChem CID 71520635) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
PubChem CID71520635
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
SMILESO=[N+]([O-])c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1
InChIInChI=1S/C25H23N5O3S/c31-30(32)20-11-7-18(8-12-20)19-9-13-22(14-10-19)33-17-24-27-28-25(34-23-5-1-2-6-23)29(24)21-4-3-15-26-16-21/h3-4,7-16,23H,1-2,5-6,17H2
InChIKeyGKKAUXFLHZXPSP-UHFFFAOYSA-N
XLogP5.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine (CID 71520635) is 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine is O=[N+]([O-])c1ccc(-c2ccc(OCc3nnc(SC4CCCC4)n3-c3cccnc3)cc2)cc1.
What is the InChIKey of 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
The InChIKey is GKKAUXFLHZXPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-30(32)20-11-7-18(8-12-20)19-9-13-22(14-10-19)33-17-24-27-28-25(34-23-5-1-2-6-23)29(24)21-4-3-15-26-16-21/h3-4,7-16,23H,1-2,5-6,17H2.
What are the key properties of 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine?
3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine has a molecular weight of 473.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopentylsulfanyl-5-[[4-(4-nitrophenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71520635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).