4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole

C15H21N3O — CID 59667781

IUPAC4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole
SMILESCC(C)(C)CCCOc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C15H21N3O/c1-15(2,3)9-4-10-19-13-7-5-12(6-8-13)14-11-16-18-17-14/h5-8,11H,4,9-10H2,1-3H3,(H,16,17,18)
InChIKeyVDJMXMMZIDXGPB-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.68
Rot. Bonds5

About 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole

4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole (PubChem CID 59667781) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole
PubChem CID59667781
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole
SMILESCC(C)(C)CCCOc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C15H21N3O/c1-15(2,3)9-4-10-19-13-7-5-12(6-8-13)14-11-16-18-17-14/h5-8,11H,4,9-10H2,1-3H3,(H,16,17,18)
InChIKeyVDJMXMMZIDXGPB-UHFFFAOYSA-N
XLogP3.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432
4,4-dimethylpentoxybenzene;fluoromethane
CID 158387745
3-chloro-4-[1-[2-[4-(2H-triazol-4-yl)phenoxy]ethyl]cyclopropyl]piperidine
CID 123494909
2-[4-(4,4-dimethylpentoxy)phenyl]-2,3-dihydro-1,3,4-thiadiazol-5-amine
CID 59667546
1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene
CID 59154737
1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one
CID 153294435
4-(2H-triazol-4-yl)benzoic acid
CID 58971816
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
2-[4-(4,4-dimethylpentoxy)phenyl]-1-propan-2-ylbenzimidazole
CID 57203149
2-(4-butoxyphenyl)pyrazine
CID 11345209
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole?
The IUPAC name of 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole (CID 59667781) is 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole.
What is the SMILES notation for 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole?
The canonical SMILES for 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole is CC(C)(C)CCCOc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole?
The InChIKey is VDJMXMMZIDXGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-15(2,3)9-4-10-19-13-7-5-12(6-8-13)14-11-16-18-17-14/h5-8,11H,4,9-10H2,1-3H3,(H,16,17,18).
What are the key properties of 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole?
4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole has a molecular weight of 259.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-dimethylpentoxy)phenyl]-2H-triazole is sourced from PubChem (CID 59667781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).