bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride

C15H26FN9O2S — CID 161291145

IUPACbis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1.Cc1nc(S(=O)(=O)F)n[nH]1
InChIInChI=1S/C12H22N6.C3H4FN3O2S/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10;1-2-5-3(7-6-2)10(4,8)9/h5-8H2,1-4H3,(H,13,14)(H,15,16);1H3,(H,5,6,7)/b18-17+;
InChIKeyVGIZHRWDRQSDNM-ZAGWXBKKSA-N
MW415.50 g/mol
LogP0.77
Rot. Bonds5

About bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride

bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride (PubChem CID 161291145) has the molecular formula C15H26FN9O2S and a molecular weight of 415.50 g/mol. Its IUPAC name is bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride.

Molecular Properties

Compound Namebis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride
PubChem CID161291145
Molecular FormulaC15H26FN9O2S
Molecular Weight415.50 g/mol
Exact Mass415.19
IUPAC Namebis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride
SMILESCC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1.Cc1nc(S(=O)(=O)F)n[nH]1
InChIInChI=1S/C12H22N6.C3H4FN3O2S/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10;1-2-5-3(7-6-2)10(4,8)9/h5-8H2,1-4H3,(H,13,14)(H,15,16);1H3,(H,5,6,7)/b18-17+;
InChIKeyVGIZHRWDRQSDNM-ZAGWXBKKSA-N
XLogP0.77
TPSA149.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride?
The IUPAC name of bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride (CID 161291145) is bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride.
What is the SMILES notation for bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride?
The canonical SMILES for bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride is CC(C)(/N=N/C(C)(C)C1=NCCN1)C1=NCCN1.Cc1nc(S(=O)(=O)F)n[nH]1.
What is the InChIKey of bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride?
The InChIKey is VGIZHRWDRQSDNM-ZAGWXBKKSA-N. The full InChI is InChI=1S/C12H22N6.C3H4FN3O2S/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10;1-2-5-3(7-6-2)10(4,8)9/h5-8H2,1-4H3,(H,13,14)(H,15,16);1H3,(H,5,6,7)/b18-17+;.
What are the key properties of bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride?
bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride has a molecular weight of 415.50 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene;5-methyl-1H-1,2,4-triazole-3-sulfonyl fluoride is sourced from PubChem (CID 161291145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).