2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride

C24H30Cl2N12O2 — CID 157058948

IUPAC2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride
SMILESC#CCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1
InChIInChI=1S/C12H14N6O.C7H9N3.C5H5N3O.2ClH/c13-12-14-6-9(15-12)3-4-10-7-18(17-16-10)8-11-2-1-5-19-11;1-2-3-4-6-5-9-7(8)10-6;6-8-7-4-5-2-1-3-9-5;;/h1-2,5-7H,3-4,8H2,(H3,13,14,15);1,5H,3-4H2,(H3,8,9,10);1-3H,4H2;2*1H
InChIKeyLBRRHEFVIIYTAI-UHFFFAOYSA-N
MW589.49 g/mol
LogP4.50
Rot. Bonds9

About 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride

2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride (PubChem CID 157058948) has the molecular formula C24H30Cl2N12O2 and a molecular weight of 589.49 g/mol. Its IUPAC name is 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride
PubChem CID157058948
Molecular FormulaC24H30Cl2N12O2
Molecular Weight589.49 g/mol
Exact Mass588.20
IUPAC Name2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride
SMILESC#CCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1
InChIInChI=1S/C12H14N6O.C7H9N3.C5H5N3O.2ClH/c13-12-14-6-9(15-12)3-4-10-7-18(17-16-10)8-11-2-1-5-19-11;1-2-3-4-6-5-9-7(8)10-6;6-8-7-4-5-2-1-3-9-5;;/h1-2,5-7H,3-4,8H2,(H3,13,14,15);1,5H,3-4H2,(H3,8,9,10);1-3H,4H2;2*1H
InChIKeyLBRRHEFVIIYTAI-UHFFFAOYSA-N
XLogP4.50
TPSA215.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-[5-[[4-[[1-[[5-(6-fluoro-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155517770
N-(furan-2-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
CID 14712093
N-(furan-2-ylmethyl)-3-(1H-imidazol-5-yl)propan-1-amine
CID 14712123
2-[5-[[4-[3-[1-[[5-(1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155511448
2-[5-[[4-[[1-[[5-(1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155566418
5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine
CID 57914380
5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine
CID 57914383
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine
CID 57914385
5-[[2-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-imidazol-2-amine
CID 58528188
4-[3-(1-Furan-2-ylmethyl-1H-[1,2,3]triazol-4-yl)-propyl]-1Himidazol-2-ylamine hydrochloride
CID 67063784
4-[2-(1-Furan-2-ylmethyl-1H-[1,2,3]triazol-4-yl)-ethyl]-1H-imidazol-2-ylamine hydrochloride
CID 67064109
4-(1-Furan-2-ylmethyl-1H-[1,2,3]triazol-4-ylmethyl)-1H-imidazol-2-ylamine hydrochloride
CID 67064137

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride?
The IUPAC name of 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride (CID 157058948) is 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride.
What is the SMILES notation for 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride?
The canonical SMILES for 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride is C#CCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1.
What is the InChIKey of 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride?
The InChIKey is LBRRHEFVIIYTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O.C7H9N3.C5H5N3O.2ClH/c13-12-14-6-9(15-12)3-4-10-7-18(17-16-10)8-11-2-1-5-19-11;1-2-3-4-6-5-9-7(8)10-6;6-8-7-4-5-2-1-3-9-5;;/h1-2,5-7H,3-4,8H2,(H3,13,14,15);1,5H,3-4H2,(H3,8,9,10);1-3H,4H2;2*1H.
What are the key properties of 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride?
2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride has a molecular weight of 589.49 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;dihydrochloride is sourced from PubChem (CID 157058948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).