3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile

C12H12N4O2S2 — CID 115563475

IUPAC3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
SMILESCc1nc(SCCS(=O)(=O)c2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C12H12N4O2S2/c1-9-14-12(16-15-9)19-5-6-20(17,18)11-4-2-3-10(7-11)8-13/h2-4,7H,5-6H2,1H3,(H,14,15,16)
InChIKeyGJRVGGDNDJESAE-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.55
Rot. Bonds5

About 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile

3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile (PubChem CID 115563475) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
PubChem CID115563475
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
SMILESCc1nc(SCCS(=O)(=O)c2cccc(C#N)c2)n[nH]1
InChIInChI=1S/C12H12N4O2S2/c1-9-14-12(16-15-9)19-5-6-20(17,18)11-4-2-3-10(7-11)8-13/h2-4,7H,5-6H2,1H3,(H,14,15,16)
InChIKeyGJRVGGDNDJESAE-UHFFFAOYSA-N
XLogP1.55
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
3-[2-(1,3-thiazol-2-ylsulfanyl)ethylsulfonyl]benzonitrile
CID 115563482
3-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563476
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60724268
3-(2-pentylsulfinylethylsulfonyl)benzonitrile
CID 107766831
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 61346090

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile (CID 115563475) is 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile is Cc1nc(SCCS(=O)(=O)c2cccc(C#N)c2)n[nH]1.
What is the InChIKey of 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
The InChIKey is GJRVGGDNDJESAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-9-14-12(16-15-9)19-5-6-20(17,18)11-4-2-3-10(7-11)8-13/h2-4,7H,5-6H2,1H3,(H,14,15,16).
What are the key properties of 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 115563475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).