5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole

C12H15N3O2S — CID 72858806

IUPAC5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c1-3-8-15-12(13-9-14-15)10-4-6-11(7-5-10)18(2,16)17/h4-7,9H,3,8H2,1-2H3
InChIKeyKBZFCUSSNQDKCI-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.76
Rot. Bonds4

About 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole

5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole (PubChem CID 72858806) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole
PubChem CID72858806
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H15N3O2S/c1-3-8-15-12(13-9-14-15)10-4-6-11(7-5-10)18(2,16)17/h4-7,9H,3,8H2,1-2H3
InChIKeyKBZFCUSSNQDKCI-UHFFFAOYSA-N
XLogP1.76
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole?
The IUPAC name of 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole (CID 72858806) is 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole is CCCn1ncnc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole?
The InChIKey is KBZFCUSSNQDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-8-15-12(13-9-14-15)10-4-6-11(7-5-10)18(2,16)17/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole?
5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole has a molecular weight of 265.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-1-propyl-1,2,4-triazole is sourced from PubChem (CID 72858806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).