5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole

C16H23N3O — CID 107669021

IUPAC5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1COc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H23N3O/c1-4-10-19-16(17-12-18-19)11-20-15-8-6-14(7-9-15)13(3)5-2/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyRANSKBLUVKIHFD-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.78
Rot. Bonds7

About 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole

5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole (PubChem CID 107669021) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole
PubChem CID107669021
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1COc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H23N3O/c1-4-10-19-16(17-12-18-19)11-20-15-8-6-14(7-9-15)13(3)5-2/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyRANSKBLUVKIHFD-UHFFFAOYSA-N
XLogP3.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[4-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]carbamate
CID 122155317
(1R)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013804
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63771178
2-[(4-butan-2-ylphenoxy)methyl]-1-(difluoromethyl)imidazole
CID 103606232
1-methyl-3-[4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2,4-triazole
CID 126810867
1-(4-chlorophenoxy)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105162518
N-propan-2-yl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-amine
CID 79411663
1-butan-2-yl-4-[(4-ethylphenyl)methoxy]benzene
CID 107669037
N-[1-[3-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethylidene]hydroxylamine
CID 77098693
(1R)-1-[5-bromo-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013815
5-[2-(chloromethyl)butyl]-1-propyl-1,2,4-triazole
CID 66034116
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998217

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole (CID 107669021) is 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1COc1ccc(C(C)CC)cc1.
What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole?
The InChIKey is RANSKBLUVKIHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-10-19-16(17-12-18-19)11-20-15-8-6-14(7-9-15)13(3)5-2/h6-9,12-13H,4-5,10-11H2,1-3H3.
What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole?
5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole has a molecular weight of 273.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butan-2-ylphenoxy)methyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 107669021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).