3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile

C12H9F2N3OS — CID 81294299

IUPAC3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile
SMILESCn1c(CO)cnc1Sc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H9F2N3OS/c1-17-8(6-18)5-16-12(17)19-11-9(13)2-7(4-15)3-10(11)14/h2-3,5,18H,6H2,1H3
InChIKeyHSFCDCFCAQRTGE-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.21
Rot. Bonds3

About 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile

3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile (PubChem CID 81294299) has the molecular formula C12H9F2N3OS and a molecular weight of 281.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile
PubChem CID81294299
Molecular FormulaC12H9F2N3OS
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile
SMILESCn1c(CO)cnc1Sc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H9F2N3OS/c1-17-8(6-18)5-16-12(17)19-11-9(13)2-7(4-15)3-10(11)14/h2-3,5,18H,6H2,1H3
InChIKeyHSFCDCFCAQRTGE-UHFFFAOYSA-N
XLogP2.21
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-fluoropyrimidin-2-yl)sulfanyl-3-methylimidazol-4-yl]methanol
CID 104606281
3,5-difluoro-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 81283858
3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
CID 80514631
[2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]-3-methylimidazol-4-yl]methanol
CID 79400145
1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111825181
[3-methyl-2-(3,3,3-trifluoropropylsulfanyl)imidazol-4-yl]methanol
CID 66149423
[2-(2-chloroprop-2-enylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66150655
(2-amino-3-methylimidazol-4-yl)methanol
CID 53411272
4-tert-butylsulfanyl-3,5-difluorobenzonitrile
CID 81283930
6-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81293505
3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 81294069
4-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 81294635

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile?
The IUPAC name of 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile (CID 81294299) is 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile?
The canonical SMILES for 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile is Cn1c(CO)cnc1Sc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile?
The InChIKey is HSFCDCFCAQRTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3OS/c1-17-8(6-18)5-16-12(17)19-11-9(13)2-7(4-15)3-10(11)14/h2-3,5,18H,6H2,1H3.
What are the key properties of 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile?
3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 81294299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).