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

C12H12N4O2S2 — CID 79594686

IUPAC4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
SMILESCn1cnnc1SCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4O2S2/c1-16-9-14-15-12(16)19-6-7-20(17,18)11-4-2-10(8-13)3-5-11/h2-5,9H,6-7H2,1H3
InChIKeyHHRXBHKRFNSNLD-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.25
Rot. Bonds5

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

4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile (PubChem CID 79594686) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
PubChem CID79594686
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
SMILESCn1cnnc1SCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N4O2S2/c1-16-9-14-15-12(16)19-6-7-20(17,18)11-4-2-10(8-13)3-5-11/h2-5,9H,6-7H2,1H3
InChIKeyHHRXBHKRFNSNLD-UHFFFAOYSA-N
XLogP1.25
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile (CID 79594686) is 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile is Cn1cnnc1SCCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
The InChIKey is HHRXBHKRFNSNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-16-9-14-15-12(16)19-6-7-20(17,18)11-4-2-10(8-13)3-5-11/h2-5,9H,6-7H2,1H3.
What are the key properties of 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile?
4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile has a molecular weight of 308.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79594686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).