1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine

C31H35ClN4O2 — CID 166633113

IUPAC1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine
SMILESCCCCc1nc(-c2ccc(OCCN3CCCCC3)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H35ClN4O2/c1-2-3-7-30-33-31(24-8-14-27(15-9-24)37-23-22-35-20-5-4-6-21-35)34-36(30)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19H,2-7,20-23H2,1H3
InChIKeyRJPALBQTIGXJSQ-UHFFFAOYSA-N
MW531.10 g/mol
LogP7.59
Rot. Bonds11

About 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine

1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine (PubChem CID 166633113) has the molecular formula C31H35ClN4O2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine
PubChem CID166633113
Molecular FormulaC31H35ClN4O2
Molecular Weight531.10 g/mol
Exact Mass530.24
IUPAC Name1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine
SMILESCCCCc1nc(-c2ccc(OCCN3CCCCC3)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H35ClN4O2/c1-2-3-7-30-33-31(24-8-14-27(15-9-24)37-23-22-35-20-5-4-6-21-35)34-36(30)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19H,2-7,20-23H2,1H3
InChIKeyRJPALBQTIGXJSQ-UHFFFAOYSA-N
XLogP7.59
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine (CID 166633113) is 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine is CCCCc1nc(-c2ccc(OCCN3CCCCC3)cc2)nn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine?
The InChIKey is RJPALBQTIGXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2/c1-2-3-7-30-33-31(24-8-14-27(15-9-24)37-23-22-35-20-5-4-6-21-35)34-36(30)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19H,2-7,20-23H2,1H3.
What are the key properties of 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine?
1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine has a molecular weight of 531.10 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 166633113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).