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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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).