3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one

C13H22N4O3S — CID 23767663

IUPAC3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one
SMILESCn1c(C2CCCN2)nnc1S(=O)(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C13H22N4O3S/c1-13(2,3)10(18)8-21(19,20)12-16-15-11(17(12)4)9-6-5-7-14-9/h9,14H,5-8H2,1-4H3
InChIKeyKWLORYJWIRHNEG-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.63
Rot. Bonds4

About 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one

3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one (PubChem CID 23767663) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one
PubChem CID23767663
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one
SMILESCn1c(C2CCCN2)nnc1S(=O)(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C13H22N4O3S/c1-13(2,3)10(18)8-21(19,20)12-16-15-11(17(12)4)9-6-5-7-14-9/h9,14H,5-8H2,1-4H3
InChIKeyKWLORYJWIRHNEG-UHFFFAOYSA-N
XLogP0.63
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one (CID 23767663) is 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one is Cn1c(C2CCCN2)nnc1S(=O)(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one?
The InChIKey is KWLORYJWIRHNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-13(2,3)10(18)8-21(19,20)12-16-15-11(17(12)4)9-6-5-7-14-9/h9,14H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one?
3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one has a molecular weight of 314.41 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfonyl]butan-2-one is sourced from PubChem (CID 23767663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).