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

C30H34N4O — CID 11016093

IUPAC4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C30H34N4O/c1-23-32-33-30(27-16-14-26(15-17-27)25-10-3-2-4-11-25)34(23)28-12-5-6-13-29(28)35-22-8-7-9-24-18-20-31-21-19-24/h2-6,10-17,24,31H,7-9,18-22H2,1H3
InChIKeyBVUVRJNGHWMKAP-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.46
Rot. Bonds9

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

4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine (PubChem CID 11016093) has the molecular formula C30H34N4O and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine.

Molecular Properties

Compound Name4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine
PubChem CID11016093
Molecular FormulaC30H34N4O
Molecular Weight466.63 g/mol
Exact Mass466.27
IUPAC Name4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCC1CCNCC1
InChIInChI=1S/C30H34N4O/c1-23-32-33-30(27-16-14-26(15-17-27)25-10-3-2-4-11-25)34(23)28-12-5-6-13-29(28)35-22-8-7-9-24-18-20-31-21-19-24/h2-6,10-17,24,31H,7-9,18-22H2,1H3
InChIKeyBVUVRJNGHWMKAP-UHFFFAOYSA-N
XLogP6.46
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine?
The IUPAC name of 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine (CID 11016093) is 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine.
What is the SMILES notation for 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine?
The canonical SMILES for 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCC1CCNCC1.
What is the InChIKey of 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine?
The InChIKey is BVUVRJNGHWMKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O/c1-23-32-33-30(27-16-14-26(15-17-27)25-10-3-2-4-11-25)34(23)28-12-5-6-13-29(28)35-22-8-7-9-24-18-20-31-21-19-24/h2-6,10-17,24,31H,7-9,18-22H2,1H3.
What are the key properties of 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine?
4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine has a molecular weight of 466.63 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]butyl]piperidine is sourced from PubChem (CID 11016093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).