1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole

C17H24FN3O2 — CID 23042744

IUPAC1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
SMILESCOC(COc1ccc(F)cc1)(C(C)n1cncn1)C(C)(C)C
InChIInChI=1S/C17H24FN3O2/c1-13(21-12-19-11-20-21)17(22-5,16(2,3)4)10-23-15-8-6-14(18)7-9-15/h6-9,11-13H,10H2,1-5H3
InChIKeyRBHPIJWLUYVWHF-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.49
Rot. Bonds6

About 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole

1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole (PubChem CID 23042744) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
PubChem CID23042744
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
SMILESCOC(COc1ccc(F)cc1)(C(C)n1cncn1)C(C)(C)C
InChIInChI=1S/C17H24FN3O2/c1-13(21-12-19-11-20-21)17(22-5,16(2,3)4)10-23-15-8-6-14(18)7-9-15/h6-9,11-13H,10H2,1-5H3
InChIKeyRBHPIJWLUYVWHF-UHFFFAOYSA-N
XLogP3.49
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-fluoro-3-[(4-fluorophenoxy)methyl]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)pentan-3-ol
CID 70521691
1-(4-chlorophenyl)-3-[(4-fluorophenoxy)methyl]-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 23042742
1-[1-fluoro-1,1-bis(4-fluorophenyl)propan-2-yl]-1,2,4-triazole
CID 70481120
2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)-1-trimethylsilylbutan-2-ol
CID 10804679
1-(4-fluorophenyl)-3,4,4-trimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 12941295
4-[2-chloro-4-(trifluoromethyl)phenoxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13200583
propan-2-yl 3-(4-fluorophenoxy)-2,2-dimethylpropanoate
CID 146593720
3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
CID 82041206
7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 45137619
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-[(2S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-3-[(E)-2-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]ethenyl]-1,2,4-triazole
CID 59880302
2-[(2R,3S)-3-(2,4-difluorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentan-2-yl]-4-[4-(2,2,3,3-tetrafluorobutoxy)phenyl]-1,2,4-triazol-3-one
CID 59093747

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
The IUPAC name of 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole (CID 23042744) is 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
The canonical SMILES for 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole is COC(COc1ccc(F)cc1)(C(C)n1cncn1)C(C)(C)C.
What is the InChIKey of 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
The InChIKey is RBHPIJWLUYVWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-13(21-12-19-11-20-21)17(22-5,16(2,3)4)10-23-15-8-6-14(18)7-9-15/h6-9,11-13H,10H2,1-5H3.
What are the key properties of 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole?
1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole has a molecular weight of 321.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenoxy)methyl]-3-methoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 23042744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).