1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine

C16H22N4O — CID 131916496

IUPAC1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
SMILESc1ccc(OCCCN2CCC(c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C16H22N4O/c1-2-5-15(6-3-1)21-12-4-9-20-10-7-14(8-11-20)16-17-13-18-19-16/h1-3,5-6,13-14H,4,7-12H2,(H,17,18,19)
InChIKeyQFRXIGKKZBFEAJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.45
Rot. Bonds6

About 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine

1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 131916496) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID131916496
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
SMILESc1ccc(OCCCN2CCC(c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C16H22N4O/c1-2-5-15(6-3-1)21-12-4-9-20-10-7-14(8-11-20)16-17-13-18-19-16/h1-3,5-6,13-14H,4,7-12H2,(H,17,18,19)
InChIKeyQFRXIGKKZBFEAJ-UHFFFAOYSA-N
XLogP2.45
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenoxypropyl)piperazine
CID 2760351
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
4-(2-bromoethoxy)-1-(3-phenoxypropyl)piperidine
CID 82702024
4-(2-chloroethoxy)-1-(3-phenoxypropyl)piperidine
CID 82701439
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
3-(3-phenoxypropyl)-3-azabicyclo[3.2.2]nonane
CID 97356188
1-[2-(1-methylimidazol-2-yl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine
CID 134698250
1-(2-bromoethyl)-4-(3-phenoxypropyl)-1,4-diazepane
CID 80668169
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
3-ethyl-1-(3-phenoxypropyl)pyrrolidine
CID 126692357

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine (CID 131916496) is 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine is c1ccc(OCCCN2CCC(c3ncn[nH]3)CC2)cc1.
What is the InChIKey of 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is QFRXIGKKZBFEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-2-5-15(6-3-1)21-12-4-9-20-10-7-14(8-11-20)16-17-13-18-19-16/h1-3,5-6,13-14H,4,7-12H2,(H,17,18,19).
What are the key properties of 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 286.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 131916496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).