3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile

C13H12N4OS — CID 99966029

IUPAC3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1
InChIInChI=1S/C13H12N4OS/c14-7-10-2-1-3-11(6-10)8-17-9-12(15-16-17)13-18-4-5-19-13/h1-3,6,9,13H,4-5,8H2/t13-/m1/s1
InChIKeyXPYIOGNMPVNORB-CYBMUJFWSA-N
MW272.33 g/mol
LogP1.96
Rot. Bonds3

About 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile

3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile (PubChem CID 99966029) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile
PubChem CID99966029
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1
InChIInChI=1S/C13H12N4OS/c14-7-10-2-1-3-11(6-10)8-17-9-12(15-16-17)13-18-4-5-19-13/h1-3,6,9,13H,4-5,8H2/t13-/m1/s1
InChIKeyXPYIOGNMPVNORB-CYBMUJFWSA-N
XLogP1.96
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methylphenyl)methyl]-4-(1,3-oxathiolan-2-yl)triazole
CID 132649545
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
CID 166386482
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
4-[[4-[(2S)-3-(4-fluorophenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966560
4-[[4-[(2R)-3-(4-ethylphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 99966515
3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
CID 81203398
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-phenyl-1,3-oxazolidine
CID 132658083
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
4-[[4-[3-(4-methoxyphenyl)-1,3-oxazolidin-2-yl]triazol-1-yl]methyl]benzonitrile
CID 132654360

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile (CID 99966029) is 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1.
What is the InChIKey of 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is XPYIOGNMPVNORB-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-7-10-2-1-3-11(6-10)8-17-9-12(15-16-17)13-18-4-5-19-13/h1-3,6,9,13H,4-5,8H2/t13-/m1/s1.
What are the key properties of 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile?
3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 272.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-1,3-oxathiolan-2-yl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99966029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).