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

C25H32Cl2N12O2 — CID 158736459

IUPAC2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride
SMILESC#CCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1
InChIInChI=1S/C13H16N6O.C7H9N3.C5H5N3O.2ClH/c14-13-15-7-10(16-13)3-1-4-11-8-19(18-17-11)9-12-5-2-6-20-12;1-2-3-4-6-5-9-7(8)10-6;6-8-7-4-5-2-1-3-9-5;;/h2,5-8H,1,3-4,9H2,(H3,14,15,16);1,5H,3-4H2,(H3,8,9,10);1-3H,4H2;2*1H
InChIKeyYNGTVDATAUHBFQ-UHFFFAOYSA-N
MW603.52 g/mol
LogP4.89
Rot. Bonds10

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

2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride (PubChem CID 158736459) has the molecular formula C25H32Cl2N12O2 and a molecular weight of 603.52 g/mol. Its IUPAC name is 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride
PubChem CID158736459
Molecular FormulaC25H32Cl2N12O2
Molecular Weight603.52 g/mol
Exact Mass602.21
IUPAC Name2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride
SMILESC#CCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1
InChIInChI=1S/C13H16N6O.C7H9N3.C5H5N3O.2ClH/c14-13-15-7-10(16-13)3-1-4-11-8-19(18-17-11)9-12-5-2-6-20-12;1-2-3-4-6-5-9-7(8)10-6;6-8-7-4-5-2-1-3-9-5;;/h2,5-8H,1,3-4,9H2,(H3,14,15,16);1,5H,3-4H2,(H3,8,9,10);1-3H,4H2;2*1H
InChIKeyYNGTVDATAUHBFQ-UHFFFAOYSA-N
XLogP4.89
TPSA215.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 54.89
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'}

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

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Related Compounds

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
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
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
2-(azidomethyl)furan;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;methane;5-pent-4-ynyl-1H-imidazol-2-amine;dihydrochloride
CID 157273133
2-(azidomethyl)furan;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride
CID 157842960
5-[2-[1-(furan-2-ylmethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[2-[1-(2-thiophen-3-ylethyl)triazol-4-yl]ethyl]-1H-imidazol-2-amine;5-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;5-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[3-[1-(thiophen-3-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;hexahydrochloride
CID 158086026

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride?
The IUPAC name of 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride (CID 158736459) is 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride.
What is the SMILES notation for 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride?
The canonical SMILES for 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride is C#CCCc1cnc(N)[nH]1.Cl.Cl.Nc1ncc(CCCc2cn(Cc3ccco3)nn2)[nH]1.[N-]=[N+]=NCc1ccco1.
What is the InChIKey of 2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride?
The InChIKey is YNGTVDATAUHBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O.C7H9N3.C5H5N3O.2ClH/c14-13-15-7-10(16-13)3-1-4-11-8-19(18-17-11)9-12-5-2-6-20-12;1-2-3-4-6-5-9-7(8)10-6;6-8-7-4-5-2-1-3-9-5;;/h2,5-8H,1,3-4,9H2,(H3,14,15,16);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-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride?
2-(azidomethyl)furan;5-but-3-ynyl-1H-imidazol-2-amine;5-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride has a molecular weight of 603.52 g/mol, XLogP of 4.89, 10 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-[3-[1-(furan-2-ylmethyl)triazol-4-yl]propyl]-1H-imidazol-2-amine;dihydrochloride is sourced from PubChem (CID 158736459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).