4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

C13H10F3N3OS — CID 66149024

IUPAC4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCn1c(CO)cnc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3OS/c1-19-9(7-20)6-18-12(19)21-10-3-2-8(5-17)11(4-10)13(14,15)16/h2-4,6,20H,7H2,1H3
InChIKeyBQUXFWKLFDSOFM-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.95
Rot. Bonds3

About 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 66149024) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID66149024
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCn1c(CO)cnc1Sc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3OS/c1-19-9(7-20)6-18-12(19)21-10-3-2-8(5-17)11(4-10)13(14,15)16/h2-4,6,20H,7H2,1H3
InChIKeyBQUXFWKLFDSOFM-UHFFFAOYSA-N
XLogP2.95
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-methylpyrazol-4-yl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 61384680
3,5-difluoro-4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylbenzonitrile
CID 81294299
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
ethane;4-propylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 156868093
4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
CID 84599296
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylbenzenesulfonamide
CID 66150499
[2-(5-fluoropyrimidin-2-yl)sulfanyl-3-methylimidazol-4-yl]methanol
CID 104606281
3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
CID 80514631
[3-methyl-2-(3,3,3-trifluoropropylsulfanyl)imidazol-4-yl]methanol
CID 66149423

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (CID 66149024) is 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is Cn1c(CO)cnc1Sc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is BQUXFWKLFDSOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c1-19-9(7-20)6-18-12(19)21-10-3-2-8(5-17)11(4-10)13(14,15)16/h2-4,6,20H,7H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 313.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66149024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).