1-(4-butoxyphenyl)-1,2,4-triazole

C12H15N3O — CID 11458616

IUPAC1-(4-butoxyphenyl)-1,2,4-triazole
SMILESCCCCOc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H15N3O/c1-2-3-8-16-12-6-4-11(5-7-12)15-10-13-9-14-15/h4-7,9-10H,2-3,8H2,1H3
InChIKeyRAXPHFURDFRYJX-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.45
Rot. Bonds5

About 1-(4-butoxyphenyl)-1,2,4-triazole

1-(4-butoxyphenyl)-1,2,4-triazole (PubChem CID 11458616) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-1,2,4-triazole
PubChem CID11458616
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(4-butoxyphenyl)-1,2,4-triazole
SMILESCCCCOc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H15N3O/c1-2-3-8-16-12-6-4-11(5-7-12)15-10-13-9-14-15/h4-7,9-10H,2-3,8H2,1H3
InChIKeyRAXPHFURDFRYJX-UHFFFAOYSA-N
XLogP2.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.45
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

N-methyl-2-(4-propoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51201711
1-[3-[3-(4-chlorophenoxy)propoxy]phenyl]-1,2,4-triazole
CID 166214261
1-(4-hexoxyphenyl)pyrazole
CID 67650161
1-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]cyclohexan-1-ol
CID 109415856
N-[2-(4-bromophenoxy)ethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 24514948
2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]pyrazine
CID 89258514
3-(4-methoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 24644422
1-(3-butoxypropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111239986
acetylene;1-phenyl-1,2,4-triazole;propane
CID 142158899
2-[2-[4-[4-(1,2,4-triazol-1-yl)phenoxy]butoxy]carbazol-9-yl]acetic acid
CID 23628120
(E)-1-(4-butoxyphenyl)-N-propan-2-yloxy-1-(1,2,4-triazol-1-yl)methanimine
CID 14698571
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-butoxyphenyl)-1,2,4-triazole (CID 11458616) is 1-(4-butoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-butoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-butoxyphenyl)-1,2,4-triazole is CCCCOc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-1,2,4-triazole?
The InChIKey is RAXPHFURDFRYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-8-16-12-6-4-11(5-7-12)15-10-13-9-14-15/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-1,2,4-triazole?
1-(4-butoxyphenyl)-1,2,4-triazole has a molecular weight of 217.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 11458616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).