3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile

C14H14BrN3OS — CID 7348542

IUPAC3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile
SMILESN#CCCn1c(CO)cnc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3OS/c15-12-4-2-11(3-5-12)10-20-14-17-8-13(9-19)18(14)7-1-6-16/h2-5,8,19H,1,7,9-10H2
InChIKeyVQCHUGHWNDEJRK-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.34
Rot. Bonds6

About 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile

3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile (PubChem CID 7348542) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile
PubChem CID7348542
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile
SMILESN#CCCn1c(CO)cnc1SCc1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3OS/c15-12-4-2-11(3-5-12)10-20-14-17-8-13(9-19)18(14)7-1-6-16/h2-5,8,19H,1,7,9-10H2
InChIKeyVQCHUGHWNDEJRK-UHFFFAOYSA-N
XLogP3.34
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile
CID 24715652
4-[[5-(hydroxymethyl)-1-(3-methoxypropyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
CID 42795513
[2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methylpropyl)imidazol-4-yl]methanol
CID 42764227
4-[[1-cyclopentyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylmethyl]benzonitrile
CID 42795339
[2-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-4-ylmethyl)imidazol-4-yl]methanol
CID 42797026
2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 111536894
[2-[(4-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 22576438
[3-(thiophen-2-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazol-4-yl]methanol
CID 42795353
[2-[(3,5-difluorophenyl)methylsulfanyl]-3-(3,3-diphenylpropyl)imidazol-4-yl]methanol
CID 42797001
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576357
[3-[(4-methylphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]imidazol-4-yl]methanol
CID 22576195
[2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 66150688

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile (CID 7348542) is 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile is N#CCCn1c(CO)cnc1SCc1ccc(Br)cc1.
What is the InChIKey of 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile?
The InChIKey is VQCHUGHWNDEJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c15-12-4-2-11(3-5-12)10-20-14-17-8-13(9-19)18(14)7-1-6-16/h2-5,8,19H,1,7,9-10H2.
What are the key properties of 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile?
3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile has a molecular weight of 352.26 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromophenyl)methylsulfanyl]-5-(hydroxymethyl)imidazol-1-yl]propanenitrile is sourced from PubChem (CID 7348542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).