1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole

C13H11N3O2S2 — CID 102400834

IUPAC1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccsc3)nn2)cc1
InChIInChI=1S/C13H11N3O2S2/c1-10-2-4-12(5-3-10)20(17,18)16-8-13(14-15-16)11-6-7-19-9-11/h2-9H,1H3
InChIKeyYNWZEMCVTMDHGE-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.55
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole

1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole (PubChem CID 102400834) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole
PubChem CID102400834
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccsc3)nn2)cc1
InChIInChI=1S/C13H11N3O2S2/c1-10-2-4-12(5-3-10)20(17,18)16-8-13(14-15-16)11-6-7-19-9-11/h2-9H,1H3
InChIKeyYNWZEMCVTMDHGE-UHFFFAOYSA-N
XLogP2.55
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole (CID 102400834) is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole is Cc1ccc(S(=O)(=O)n2cc(-c3ccsc3)nn2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole?
The InChIKey is YNWZEMCVTMDHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-10-2-4-12(5-3-10)20(17,18)16-8-13(14-15-16)11-6-7-19-9-11/h2-9H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole?
1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole has a molecular weight of 305.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yltriazole is sourced from PubChem (CID 102400834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).