1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole

C15H21N3O — CID 72937444

IUPAC1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole
SMILESCCCCn1ncnc1CCCOc1ccccc1
InChIInChI=1S/C15H21N3O/c1-2-3-11-18-15(16-13-17-18)10-7-12-19-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3
InChIKeyNWNQUTNHSJEYHG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.09
Rot. Bonds8

About 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole

1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole (PubChem CID 72937444) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole
PubChem CID72937444
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole
SMILESCCCCn1ncnc1CCCOc1ccccc1
InChIInChI=1S/C15H21N3O/c1-2-3-11-18-15(16-13-17-18)10-7-12-19-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3
InChIKeyNWNQUTNHSJEYHG-UHFFFAOYSA-N
XLogP3.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
pentoxybenzene;undecane
CID 174778179
2-[3-(2-butyl-1,2,4-triazol-3-yl)propyl]-5-(4-fluorophenyl)tetrazole
CID 72865811
3-[5-(3-phenoxypropyl)tetrazol-1-yl]propan-1-ol
CID 84759563
butoxybenzene;propanal
CID 174367271
penta-1,4-diene;pentoxybenzene
CID 174999180
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480
ethene;nonoxybenzene;sulfane
CID 174919596
acetic acid;butoxybenzene
CID 162338086
dodecoxybenzene;ethene;hydrate
CID 174804981

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole?
The IUPAC name of 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole (CID 72937444) is 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole is CCCCn1ncnc1CCCOc1ccccc1.
What is the InChIKey of 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole?
The InChIKey is NWNQUTNHSJEYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-3-11-18-15(16-13-17-18)10-7-12-19-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,10-12H2,1H3.
What are the key properties of 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole?
1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole has a molecular weight of 259.35 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 72937444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).