3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one

C12H13N3O3S — CID 114983932

IUPAC3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O3S/c1-19(17,18)8-7-12(16)11-9-13-15(14-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyVCUGRFKMRJZDOK-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.88
Rot. Bonds5

About 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one

3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one (PubChem CID 114983932) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
PubChem CID114983932
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one
SMILESCS(=O)(=O)CCC(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C12H13N3O3S/c1-19(17,18)8-7-12(16)11-9-13-15(14-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyVCUGRFKMRJZDOK-UHFFFAOYSA-N
XLogP0.88
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one (CID 114983932) is 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one is CS(=O)(=O)CCC(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one?
The InChIKey is VCUGRFKMRJZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-19(17,18)8-7-12(16)11-9-13-15(14-11)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one?
3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one has a molecular weight of 279.32 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(2-phenyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 114983932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).