[2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide

C17H20F3N6O2S2- — CID 59711181

IUPAC[2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide
SMILESCc1nnc(/N=N/c2ccc(C3CN(C)C(C)C3C)cc2[N-]S(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C17H20F3N6O2S2/c1-9-10(2)26(4)8-13(9)12-5-6-14(22-24-16-23-21-11(3)29-16)15(7-12)25-30(27,28)17(18,19)20/h5-7,9-10,13H,8H2,1-4H3/q-1/b24-22+
InChIKeyAGSVRGZAARNQLS-ZNTNEXAZSA-N
MW461.52 g/mol
LogP5.17
Rot. Bonds5

About [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide

[2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide (PubChem CID 59711181) has the molecular formula C17H20F3N6O2S2- and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide
PubChem CID59711181
Molecular FormulaC17H20F3N6O2S2-
Molecular Weight461.52 g/mol
Exact Mass461.10
IUPAC Name[2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide
SMILESCc1nnc(/N=N/c2ccc(C3CN(C)C(C)C3C)cc2[N-]S(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C17H20F3N6O2S2/c1-9-10(2)26(4)8-13(9)12-5-6-14(22-24-16-23-21-11(3)29-16)15(7-12)25-30(27,28)17(18,19)20/h5-7,9-10,13H,8H2,1-4H3/q-1/b24-22+
InChIKeyAGSVRGZAARNQLS-ZNTNEXAZSA-N
XLogP5.17
TPSA101.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide (CID 59711181) is [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide is Cc1nnc(/N=N/c2ccc(C3CN(C)C(C)C3C)cc2[N-]S(=O)(=O)C(F)(F)F)s1.
What is the InChIKey of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide?
The InChIKey is AGSVRGZAARNQLS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C17H20F3N6O2S2/c1-9-10(2)26(4)8-13(9)12-5-6-14(22-24-16-23-21-11(3)29-16)15(7-12)25-30(27,28)17(18,19)20/h5-7,9-10,13H,8H2,1-4H3/q-1/b24-22+.
What are the key properties of [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide?
[2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide has a molecular weight of 461.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 59711181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).