5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile

C14H10N4O2S2 — CID 122479723

IUPAC5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3n[nH]nc3C#N)s2)c1
InChIInChI=1S/C14H10N4O2S2/c1-22(19,20)10-4-2-3-9(7-10)12-5-6-13(21-12)14-11(8-15)16-18-17-14/h2-7H,1H3,(H,16,17,18)
InChIKeyRDNYLSOLCJGJFG-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.48
Rot. Bonds3

About 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile

5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479723) has the molecular formula C14H10N4O2S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122479723
Molecular FormulaC14H10N4O2S2
Molecular Weight330.39 g/mol
Exact Mass330.02
IUPAC Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3n[nH]nc3C#N)s2)c1
InChIInChI=1S/C14H10N4O2S2/c1-22(19,20)10-4-2-3-9(7-10)12-5-6-13(21-12)14-11(8-15)16-18-17-14/h2-7H,1H3,(H,16,17,18)
InChIKeyRDNYLSOLCJGJFG-UHFFFAOYSA-N
XLogP2.48
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 170148104
5-[5-(6-methyl-3-pyridinyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479719
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983
2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile
CID 164885911
4-methyl-2-(3-methylsulfonylphenyl)benzonitrile
CID 172915425
4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
CID 68710149
5-[3-(7-fluoro-1-benzothiophen-2-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122477871
2-(3-methylsulfonylphenyl)thiophene
CID 141164326
5-[3-(3-acetylphenyl)phenyl]-2H-triazole-4-carbonitrile
CID 122479305
5-methyl-3-[[3-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2-oxazole
CID 68656063

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile (CID 122479723) is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile is CS(=O)(=O)c1cccc(-c2ccc(-c3n[nH]nc3C#N)s2)c1.
What is the InChIKey of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is RDNYLSOLCJGJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S2/c1-22(19,20)10-4-2-3-9(7-10)12-5-6-13(21-12)14-11(8-15)16-18-17-14/h2-7H,1H3,(H,16,17,18).
What are the key properties of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).