2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile

C19H17N3OS — CID 111536894

IUPAC2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCn1c(CO)cnc1SCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C19H17N3OS/c1-22-17(12-23)11-21-19(22)24-13-14-6-8-15(9-7-14)18-5-3-2-4-16(18)10-20/h2-9,11,23H,12-13H2,1H3
InChIKeyGKMDATQHPMCSMS-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile

2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (PubChem CID 111536894) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
PubChem CID111536894
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
SMILESCn1c(CO)cnc1SCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C19H17N3OS/c1-22-17(12-23)11-21-19(22)24-13-14-6-8-15(9-7-14)18-5-3-2-4-16(18)10-20/h2-9,11,23H,12-13H2,1H3
InChIKeyGKMDATQHPMCSMS-UHFFFAOYSA-N
XLogP3.74
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile (CID 111536894) is 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is Cn1c(CO)cnc1SCc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
The InChIKey is GKMDATQHPMCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-22-17(12-23)11-21-19(22)24-13-14-6-8-15(9-7-14)18-5-3-2-4-16(18)10-20/h2-9,11,23H,12-13H2,1H3.
What are the key properties of 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile?
2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile has a molecular weight of 335.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 111536894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).