4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole

C8H9N3O2S2 — CID 3088003

IUPAC4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(-c2cccs2)nnc1S(C)(=O)=O
InChIInChI=1S/C8H9N3O2S2/c1-11-7(6-4-3-5-14-6)9-10-8(11)15(2,12)13/h3-5H,1-2H3
InChIKeyUVRYKOHAXXGPIY-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.95
Rot. Bonds2

About 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole

4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 3088003) has the molecular formula C8H9N3O2S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID3088003
Molecular FormulaC8H9N3O2S2
Molecular Weight243.31 g/mol
Exact Mass243.01
IUPAC Name4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(-c2cccs2)nnc1S(C)(=O)=O
InChIInChI=1S/C8H9N3O2S2/c1-11-7(6-4-3-5-14-6)9-10-8(11)15(2,12)13/h3-5H,1-2H3
InChIKeyUVRYKOHAXXGPIY-UHFFFAOYSA-N
XLogP0.95
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole (CID 3088003) is 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole is Cn1c(-c2cccs2)nnc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is UVRYKOHAXXGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S2/c1-11-7(6-4-3-5-14-6)9-10-8(11)15(2,12)13/h3-5H,1-2H3.
What are the key properties of 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole?
4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 243.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfonyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 3088003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).