3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine

C22H27N5O — CID 71712245

IUPAC3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1nnc(-c2cccnc2)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C22H27N5O/c1-18-24-25-22(19-7-5-12-23-17-19)27(18)20-8-10-21(11-9-20)28-16-6-15-26-13-3-2-4-14-26/h5,7-12,17H,2-4,6,13-16H2,1H3
InChIKeyPWBFJEIJPADHLX-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.89
Rot. Bonds7

About 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine

3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 71712245) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID71712245
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1nnc(-c2cccnc2)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C22H27N5O/c1-18-24-25-22(19-7-5-12-23-17-19)27(18)20-8-10-21(11-9-20)28-16-6-15-26-13-3-2-4-14-26/h5,7-12,17H,2-4,6,13-16H2,1H3
InChIKeyPWBFJEIJPADHLX-UHFFFAOYSA-N
XLogP3.89
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine (CID 71712245) is 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine is Cc1nnc(-c2cccnc2)n1-c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is PWBFJEIJPADHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-18-24-25-22(19-7-5-12-23-17-19)27(18)20-8-10-21(11-9-20)28-16-6-15-26-13-3-2-4-14-26/h5,7-12,17H,2-4,6,13-16H2,1H3.
What are the key properties of 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine?
3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 377.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 71712245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).