3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol

C18H18FN3O2S — CID 25107843

IUPAC3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol
SMILESCn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C18H18FN3O2S/c1-22-17(13-6-8-20-9-7-13)16(12-2-4-14(19)5-3-12)21-18(22)25-11-15(24)10-23/h2-9,15,23-24H,10-11H2,1H3
InChIKeyQMSCAASWXAIQKP-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.73
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol

3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol (PubChem CID 25107843) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol
PubChem CID25107843
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol
SMILESCn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C18H18FN3O2S/c1-22-17(13-6-8-20-9-7-13)16(12-2-4-14(19)5-3-12)21-18(22)25-11-15(24)10-23/h2-9,15,23-24H,10-11H2,1H3
InChIKeyQMSCAASWXAIQKP-UHFFFAOYSA-N
XLogP2.73
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol (CID 25107843) is 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol is Cn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
The InChIKey is QMSCAASWXAIQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-22-17(13-6-8-20-9-7-13)16(12-2-4-14(19)5-3-12)21-18(22)25-11-15(24)10-23/h2-9,15,23-24H,10-11H2,1H3.
What are the key properties of 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol has a molecular weight of 359.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 25107843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).