4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole

C14H19N3O2S — CID 112717739

IUPAC4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole
SMILESCC(Cc1cn[nH]n1)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)20(18,19)14-6-4-5-12(8-14)11(3)7-13-9-15-17-16-13/h4-6,8-11H,7H2,1-3H3,(H,15,16,17)
InChIKeySJKTWKZRJDEFRN-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds5

About 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole

4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole (PubChem CID 112717739) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole
PubChem CID112717739
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole
SMILESCC(Cc1cn[nH]n1)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)20(18,19)14-6-4-5-12(8-14)11(3)7-13-9-15-17-16-13/h4-6,8-11H,7H2,1-3H3,(H,15,16,17)
InChIKeySJKTWKZRJDEFRN-UHFFFAOYSA-N
XLogP2.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole (CID 112717739) is 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole is CC(Cc1cn[nH]n1)c1cccc(S(=O)(=O)C(C)C)c1.
What is the InChIKey of 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole?
The InChIKey is SJKTWKZRJDEFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)20(18,19)14-6-4-5-12(8-14)11(3)7-13-9-15-17-16-13/h4-6,8-11H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole?
4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole has a molecular weight of 293.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-propan-2-ylsulfonylphenyl)propyl]-2H-triazole is sourced from PubChem (CID 112717739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).