4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole

C14H13ClFN3O — CID 107051722

IUPAC4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
SMILESCn1cc(COc2cc(F)ccc2C#CCCCl)nn1
InChIInChI=1S/C14H13ClFN3O/c1-19-9-13(17-18-19)10-20-14-8-12(16)6-5-11(14)4-2-3-7-15/h5-6,8-9H,3,7,10H2,1H3
InChIKeyUWSYEKDCJOONAU-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.51
Rot. Bonds4

About 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole

4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole (PubChem CID 107051722) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
PubChem CID107051722
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
SMILESCn1cc(COc2cc(F)ccc2C#CCCCl)nn1
InChIInChI=1S/C14H13ClFN3O/c1-19-9-13(17-18-19)10-20-14-8-12(16)6-5-11(14)4-2-3-7-15/h5-6,8-9H,3,7,10H2,1H3
InChIKeyUWSYEKDCJOONAU-UHFFFAOYSA-N
XLogP2.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 107051631
4-[(5-fluoro-2-methylphenoxy)methyl]-1-methyltriazole
CID 102975429
4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
CID 103866197
1-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043841
1-(4-chlorobut-1-ynyl)-4-fluoro-2-(4-methylpentoxy)benzene
CID 83161823
3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051748
4-[(2-chlorophenoxy)methyl]-1-methyltriazole
CID 103866170
N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 107695847
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
1-methyl-4-(naphthalen-1-yloxymethyl)triazole
CID 102499478
2-(4-chlorobut-1-ynyl)-4-fluoroaniline
CID 170467482
3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
CID 107665921

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole?
The IUPAC name of 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole (CID 107051722) is 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole is Cn1cc(COc2cc(F)ccc2C#CCCCl)nn1.
What is the InChIKey of 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole?
The InChIKey is UWSYEKDCJOONAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c1-19-9-13(17-18-19)10-20-14-8-12(16)6-5-11(14)4-2-3-7-15/h5-6,8-9H,3,7,10H2,1H3.
What are the key properties of 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole?
4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole has a molecular weight of 293.73 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole is sourced from PubChem (CID 107051722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).