3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol

C13H12FN3O2 — CID 107051631

IUPAC3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
SMILESCn1cc(COc2cc(F)ccc2C#CCO)nn1
InChIInChI=1S/C13H12FN3O2/c1-17-8-12(15-16-17)9-19-13-7-11(14)5-4-10(13)3-2-6-18/h4-5,7-8,18H,6,9H2,1H3
InChIKeyGUZFYMDRCVDMBZ-UHFFFAOYSA-N
MW261.26 g/mol
LogP0.88
Rot. Bonds3

About 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol

3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol (PubChem CID 107051631) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
PubChem CID107051631
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol
SMILESCn1cc(COc2cc(F)ccc2C#CCO)nn1
InChIInChI=1S/C13H12FN3O2/c1-17-8-12(15-16-17)9-19-13-7-11(14)5-4-10(13)3-2-6-18/h4-5,7-8,18H,6,9H2,1H3
InChIKeyGUZFYMDRCVDMBZ-UHFFFAOYSA-N
XLogP0.88
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]-1-methyltriazole
CID 107051722
4-[(5-fluoro-2-methylphenoxy)methyl]-1-methyltriazole
CID 102975429
1-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043841
4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
CID 103866197
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
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
N-[[5-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 107695847
2-[2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107713246
3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 63269923
[4-[(1-methyltriazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanol
CID 107043845
3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
CID 107665921

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol (CID 107051631) is 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol is Cn1cc(COc2cc(F)ccc2C#CCO)nn1.
What is the InChIKey of 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is GUZFYMDRCVDMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-17-8-12(15-16-17)9-19-13-7-11(14)5-4-10(13)3-2-6-18/h4-5,7-8,18H,6,9H2,1H3.
What are the key properties of 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol?
3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 261.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107051631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).