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

C19H19N7OS — CID 71604308

IUPAC3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILES[N-]=[N+]=Nc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIInChI=1S/C19H19N7OS/c20-25-22-14-5-3-7-16(11-14)27-13-18-23-24-19(28-17-8-1-2-9-17)26(18)15-6-4-10-21-12-15/h3-7,10-12,17H,1-2,8-9,13H2
InChIKeyCDQOWLMBRHNYQM-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.22
Rot. Bonds7

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

3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (PubChem CID 71604308) has the molecular formula C19H19N7OS and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
PubChem CID71604308
Molecular FormulaC19H19N7OS
Molecular Weight393.48 g/mol
Exact Mass393.14
IUPAC Name3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
SMILES[N-]=[N+]=Nc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
InChIInChI=1S/C19H19N7OS/c20-25-22-14-5-3-7-16(11-14)27-13-18-23-24-19(28-17-8-1-2-9-17)26(18)15-6-4-10-21-12-15/h3-7,10-12,17H,1-2,8-9,13H2
InChIKeyCDQOWLMBRHNYQM-UHFFFAOYSA-N
XLogP5.22
TPSA101.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The IUPAC name of 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine (CID 71604308) is 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine.
What is the SMILES notation for 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The canonical SMILES for 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is [N-]=[N+]=Nc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1.
What is the InChIKey of 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
The InChIKey is CDQOWLMBRHNYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7OS/c20-25-22-14-5-3-7-16(11-14)27-13-18-23-24-19(28-17-8-1-2-9-17)26(18)15-6-4-10-21-12-15/h3-7,10-12,17H,1-2,8-9,13H2.
What are the key properties of 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine?
3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine has a molecular weight of 393.48 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-azidophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine is sourced from PubChem (CID 71604308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).