5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

C17H14N4O3S — CID 122479650

IUPAC5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(COc2cccc(-c3n[nH]nc3C#N)c2)cc1
InChIInChI=1S/C17H14N4O3S/c1-25(22,23)15-7-5-12(6-8-15)11-24-14-4-2-3-13(9-14)17-16(10-18)19-21-20-17/h2-9H,11H2,1H3,(H,19,20,21)
InChIKeyYHRZBNRVATYRDK-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.33
Rot. Bonds5

About 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479650) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479650
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(COc2cccc(-c3n[nH]nc3C#N)c2)cc1
InChIInChI=1S/C17H14N4O3S/c1-25(22,23)15-7-5-12(6-8-15)11-24-14-4-2-3-13(9-14)17-16(10-18)19-21-20-17/h2-9H,11H2,1H3,(H,19,20,21)
InChIKeyYHRZBNRVATYRDK-UHFFFAOYSA-N
XLogP2.33
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[(4-methylsulfonylphenyl)methoxy]-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479424
5-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477779
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479662
5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479656
5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479642
5-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479674
5-[3-[(1-benzylpyrazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479682
4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
CID 43612912
N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide
CID 122487577
5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
CID 122478168
5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479671

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479650) is 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is CS(=O)(=O)c1ccc(COc2cccc(-c3n[nH]nc3C#N)c2)cc1.
What is the InChIKey of 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is YHRZBNRVATYRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-25(22,23)15-7-5-12(6-8-15)11-24-14-4-2-3-13(9-14)17-16(10-18)19-21-20-17/h2-9H,11H2,1H3,(H,19,20,21).
What are the key properties of 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 354.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).