[3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol

C14H13FN2OS — CID 24715294

IUPAC[3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol
SMILESC#CCSc1ncc(CO)n1Cc1ccccc1F
InChIInChI=1S/C14H13FN2OS/c1-2-7-19-14-16-8-12(10-18)17(14)9-11-5-3-4-6-13(11)15/h1,3-6,8,18H,7,9-10H2
InChIKeyVDZFQTWKGXMDLU-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.29
Rot. Bonds5

About [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol

[3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol (PubChem CID 24715294) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol
PubChem CID24715294
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name[3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol
SMILESC#CCSc1ncc(CO)n1Cc1ccccc1F
InChIInChI=1S/C14H13FN2OS/c1-2-7-19-14-16-8-12(10-18)17(14)9-11-5-3-4-6-13(11)15/h1,3-6,8,18H,7,9-10H2
InChIKeyVDZFQTWKGXMDLU-UHFFFAOYSA-N
XLogP2.29
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.29
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

2-[[1-[(2-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
CID 42795331
[3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576301
[2-[(2-fluorophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)imidazol-4-yl]methanol
CID 46128397
[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol
CID 42795286
3-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile
CID 24715652
[3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 7298786
2-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 18570982
2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41159064
[2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-4-ylmethyl)imidazol-4-yl]methanol
CID 42797026
methyl 2-[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylpropanoate
CID 42795367
methyl 4-[[5-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 42795387
1-[3-[(2-fluorophenyl)methyl]-2-methylimidazol-4-yl]-N-methylmethanamine
CID 65173130

Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol?
The IUPAC name of [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol (CID 24715294) is [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol.
What is the SMILES notation for [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol?
The canonical SMILES for [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol is C#CCSc1ncc(CO)n1Cc1ccccc1F.
What is the InChIKey of [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol?
The InChIKey is VDZFQTWKGXMDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2OS/c1-2-7-19-14-16-8-12(10-18)17(14)9-11-5-3-4-6-13(11)15/h1,3-6,8,18H,7,9-10H2.
What are the key properties of [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol?
[3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol has a molecular weight of 276.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenyl)methyl]-2-prop-2-ynylsulfanylimidazol-4-yl]methanol is sourced from PubChem (CID 24715294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).