1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine

C18H26N4O — CID 90654501

IUPAC1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine
SMILESCc1nnc(C)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H26N4O/c1-15-19-20-16(2)22(15)17-7-9-18(10-8-17)23-14-6-13-21-11-4-3-5-12-21/h7-10H,3-6,11-14H2,1-2H3
InChIKeyBAAHTFHSCKWFDS-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.14
Rot. Bonds6

About 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine

1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine (PubChem CID 90654501) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine
PubChem CID90654501
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine
SMILESCc1nnc(C)n1-c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H26N4O/c1-15-19-20-16(2)22(15)17-7-9-18(10-8-17)23-14-6-13-21-11-4-3-5-12-21/h7-10H,3-6,11-14H2,1-2H3
InChIKeyBAAHTFHSCKWFDS-UHFFFAOYSA-N
XLogP3.14
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
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 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine (CID 90654501) is 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine is Cc1nnc(C)n1-c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine?
The InChIKey is BAAHTFHSCKWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-15-19-20-16(2)22(15)17-7-9-18(10-8-17)23-14-6-13-21-11-4-3-5-12-21/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine?
1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine has a molecular weight of 314.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)phenoxy]propyl]piperidine is sourced from PubChem (CID 90654501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).