4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile

C11H8N2OS — CID 18949024

IUPAC4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)c2cncs2)cc1
InChIInChI=1S/C11H8N2OS/c12-5-8-1-3-9(4-2-8)11(14)10-6-13-7-15-10/h1-4,6-7,11,14H
InChIKeyYJCMNGUBUUBXOZ-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.10
Rot. Bonds2

About 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile

4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile (PubChem CID 18949024) has the molecular formula C11H8N2OS and a molecular weight of 216.27 g/mol. Its IUPAC name is 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
PubChem CID18949024
Molecular FormulaC11H8N2OS
Molecular Weight216.27 g/mol
Exact Mass216.04
IUPAC Name4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)c2cncs2)cc1
InChIInChI=1S/C11H8N2OS/c12-5-8-1-3-9(4-2-8)11(14)10-6-13-7-15-10/h1-4,6-7,11,14H
InChIKeyYJCMNGUBUUBXOZ-UHFFFAOYSA-N
XLogP2.10
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile
CID 67435807
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile
CID 125469182
4-[1-(1,3-thiazol-5-yl)ethenyl]benzonitrile
CID 18925381
1,3-thiazol-5-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 139328695
2-phenyl-2-(1,3-thiazol-5-yl)acetonitrile
CID 14782782
4-[1-hydroxy-1-(1,3-thiazol-5-yl)ethyl]benzonitrile
CID 18925368
4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile
CID 129388238
(1S)-1-(1,3-thiazol-5-yl)ethanol;hydrochloride
CID 71758291
4-[2-hydroxy-1-(1,3-thiazol-5-yl)propan-2-yl]benzonitrile
CID 112642079

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile (CID 18949024) is 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile is N#Cc1ccc(C(O)c2cncs2)cc1.
What is the InChIKey of 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile?
The InChIKey is YJCMNGUBUUBXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c12-5-8-1-3-9(4-2-8)11(14)10-6-13-7-15-10/h1-4,6-7,11,14H.
What are the key properties of 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile?
4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile has a molecular weight of 216.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 18949024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).