3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol

C12H10FN3O — CID 54970141

IUPAC3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1Cn1cncn1
InChIInChI=1S/C12H10FN3O/c13-12-4-3-11(7-16-9-14-8-15-16)10(6-12)2-1-5-17/h3-4,6,8-9,17H,5,7H2
InChIKeyJBSBADHEMKYWPU-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.81
Rot. Bonds2

About 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol

3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 54970141) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID54970141
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1Cn1cncn1
InChIInChI=1S/C12H10FN3O/c13-12-4-3-11(7-16-9-14-8-15-16)10(6-12)2-1-5-17/h3-4,6,8-9,17H,5,7H2
InChIKeyJBSBADHEMKYWPU-UHFFFAOYSA-N
XLogP0.81
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrimidin-4-one
CID 63770419
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084808
1-[2-(2,4-difluorophenyl)ethyl]-1,2,4-triazole
CID 70517867
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 82007412
4-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79468005
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
4-[2-amino-5-(1,2,4-triazol-1-ylmethyl)phenyl]but-3-yn-1-ol
CID 71748912
3-[2-(cyclobutyloxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 62141594
3-[5-fluoro-2-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 104564489
CID 89392934
CID 89392934

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol (CID 54970141) is 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)ccc1Cn1cncn1.
What is the InChIKey of 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is JBSBADHEMKYWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c13-12-4-3-11(7-16-9-14-8-15-16)10(6-12)2-1-5-17/h3-4,6,8-9,17H,5,7H2.
What are the key properties of 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 231.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54970141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).