5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide

C25H44N4O2S — CID 159302900

IUPAC5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide
SMILESC=C.C=C.C=C.C=C.CC(C)NS(=O)(=O)C1CC1.Cc1cc2nnn(C(C)C)c2cc1C
InChIInChI=1S/C11H15N3.C6H13NO2S.4C2H4/c1-7(2)14-11-6-9(4)8(3)5-10(11)12-13-14;1-5(2)7-10(8,9)6-3-4-6;4*1-2/h5-7H,1-4H3;5-7H,3-4H2,1-2H3;4*1-2H2
InChIKeyLBOBSXDYALYHFB-UHFFFAOYSA-N
MW464.72 g/mol
LogP6.31
Rot. Bonds4

About 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide

5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide (PubChem CID 159302900) has the molecular formula C25H44N4O2S and a molecular weight of 464.72 g/mol. Its IUPAC name is 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide.

Molecular Properties

Compound Name5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide
PubChem CID159302900
Molecular FormulaC25H44N4O2S
Molecular Weight464.72 g/mol
Exact Mass464.32
IUPAC Name5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide
SMILESC=C.C=C.C=C.C=C.CC(C)NS(=O)(=O)C1CC1.Cc1cc2nnn(C(C)C)c2cc1C
InChIInChI=1S/C11H15N3.C6H13NO2S.4C2H4/c1-7(2)14-11-6-9(4)8(3)5-10(11)12-13-14;1-5(2)7-10(8,9)6-3-4-6;4*1-2/h5-7H,1-4H3;5-7H,3-4H2,1-2H3;4*1-2H2
InChIKeyLBOBSXDYALYHFB-UHFFFAOYSA-N
XLogP6.31
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide?
The IUPAC name of 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide (CID 159302900) is 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide.
What is the SMILES notation for 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide?
The canonical SMILES for 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide is C=C.C=C.C=C.C=C.CC(C)NS(=O)(=O)C1CC1.Cc1cc2nnn(C(C)C)c2cc1C.
What is the InChIKey of 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide?
The InChIKey is LBOBSXDYALYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3.C6H13NO2S.4C2H4/c1-7(2)14-11-6-9(4)8(3)5-10(11)12-13-14;1-5(2)7-10(8,9)6-3-4-6;4*1-2/h5-7H,1-4H3;5-7H,3-4H2,1-2H3;4*1-2H2.
What are the key properties of 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide?
5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide has a molecular weight of 464.72 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-propan-2-ylbenzotriazole;ethene;N-propan-2-ylcyclopropanesulfonamide is sourced from PubChem (CID 159302900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).