3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole

C16H23N3O — CID 115394412

IUPAC3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nncn2C(C)(C)C)cc1
InChIInChI=1S/C16H23N3O/c1-5-6-11-20-14-9-7-13(8-10-14)15-18-17-12-19(15)16(2,3)4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyJBRHQKLAGMMFJJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.88
Rot. Bonds5

About 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole

3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole (PubChem CID 115394412) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole
PubChem CID115394412
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole
SMILESCCCCOc1ccc(-c2nncn2C(C)(C)C)cc1
InChIInChI=1S/C16H23N3O/c1-5-6-11-20-14-9-7-13(8-10-14)15-18-17-12-19(15)16(2,3)4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyJBRHQKLAGMMFJJ-UHFFFAOYSA-N
XLogP3.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.88
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

3-(4-ethoxyphenyl)-4-propyl-1,2,4-triazole
CID 113301287
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
1,4-dipentoxybenzene
CID 18314717
3-(4-butoxyphenyl)-1,4-dimethylpyrazol-5-amine
CID 43336628
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(4-butoxyphenyl)-1-ethyltriazole
CID 13399718
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole?
The IUPAC name of 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole (CID 115394412) is 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole?
The canonical SMILES for 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole is CCCCOc1ccc(-c2nncn2C(C)(C)C)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole?
The InChIKey is JBRHQKLAGMMFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-6-11-20-14-9-7-13(8-10-14)15-18-17-12-19(15)16(2,3)4/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole?
3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole has a molecular weight of 273.38 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-4-tert-butyl-1,2,4-triazole is sourced from PubChem (CID 115394412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).