4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine

C28H30N4O — CID 10873853

IUPAC4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCC1CCNCC1
InChIInChI=1S/C28H30N4O/c1-21-30-31-28(25-13-11-24(12-14-25)23-7-3-2-4-8-23)32(21)26-9-5-6-10-27(26)33-20-17-22-15-18-29-19-16-22/h2-14,22,29H,15-20H2,1H3
InChIKeyWCKVIMQTYABNGQ-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.68
Rot. Bonds7

About 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine

4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine (PubChem CID 10873853) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine
PubChem CID10873853
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCC1CCNCC1
InChIInChI=1S/C28H30N4O/c1-21-30-31-28(25-13-11-24(12-14-25)23-7-3-2-4-8-23)32(21)26-9-5-6-10-27(26)33-20-17-22-15-18-29-19-16-22/h2-14,22,29H,15-20H2,1H3
InChIKeyWCKVIMQTYABNGQ-UHFFFAOYSA-N
XLogP5.68
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine (CID 10873853) is 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCC1CCNCC1.
What is the InChIKey of 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine?
The InChIKey is WCKVIMQTYABNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-21-30-31-28(25-13-11-24(12-14-25)23-7-3-2-4-8-23)32(21)26-9-5-6-10-27(26)33-20-17-22-15-18-29-19-16-22/h2-14,22,29H,15-20H2,1H3.
What are the key properties of 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine?
4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine has a molecular weight of 438.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 10873853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).