4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile

C16H19N3O2S — CID 42795513

IUPAC4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOCCCn1c(CO)cnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O2S/c1-21-8-2-7-19-15(11-20)10-18-16(19)22-12-14-5-3-13(9-17)4-6-14/h3-6,10,20H,2,7-8,11-12H2,1H3
InChIKeyREXUFYYXJYPJIM-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.58
Rot. Bonds8

About 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile

4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 42795513) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID42795513
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOCCCn1c(CO)cnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C16H19N3O2S/c1-21-8-2-7-19-15(11-20)10-18-16(19)22-12-14-5-3-13(9-17)4-6-14/h3-6,10,20H,2,7-8,11-12H2,1H3
InChIKeyREXUFYYXJYPJIM-UHFFFAOYSA-N
XLogP2.58
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methoxypropyl)-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 42795516
3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile
CID 7348542
4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
CID 42795339
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
[2-[(4-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 22576438
2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 111536894
[2-(3-methoxypropylsulfanyl)-3-methylimidazol-4-yl]methanol
CID 66149420
benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate
CID 42795506
3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095224
[3-butyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795463
3-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile
CID 24715652
2-[2-[(3-chlorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 18571090

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile (CID 42795513) is 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile is COCCCn1c(CO)cnc1SCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is REXUFYYXJYPJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-21-8-2-7-19-15(11-20)10-18-16(19)22-12-14-5-3-13(9-17)4-6-14/h3-6,10,20H,2,7-8,11-12H2,1H3.
What are the key properties of 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile?
4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 317.41 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42795513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).