5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine

C11H16N12 — CID 159729426

IUPAC5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine
SMILESCc1cn(Cc2cnc(N)[nH]2)nn1.[N-]=[N+]=NCc1cnc(N)[nH]1
InChIInChI=1S/C7H10N6.C4H6N6/c1-5-3-13(12-11-5)4-6-2-9-7(8)10-6;5-4-7-1-3(9-4)2-8-10-6/h2-3H,4H2,1H3,(H3,8,9,10);1H,2H2,(H3,5,7,9)
InChIKeyNBAYTNPLJLUEMT-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.74
Rot. Bonds4

About 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine

5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine (PubChem CID 159729426) has the molecular formula C11H16N12 and a molecular weight of 316.33 g/mol. Its IUPAC name is 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine.

Molecular Properties

Compound Name5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine
PubChem CID159729426
Molecular FormulaC11H16N12
Molecular Weight316.33 g/mol
Exact Mass316.16
IUPAC Name5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine
SMILESCc1cn(Cc2cnc(N)[nH]2)nn1.[N-]=[N+]=NCc1cnc(N)[nH]1
InChIInChI=1S/C7H10N6.C4H6N6/c1-5-3-13(12-11-5)4-6-2-9-7(8)10-6;5-4-7-1-3(9-4)2-8-10-6/h2-3H,4H2,1H3,(H3,8,9,10);1H,2H2,(H3,5,7,9)
InChIKeyNBAYTNPLJLUEMT-UHFFFAOYSA-N
XLogP0.74
TPSA188.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5'-methyl-1H,3'H-2,4'-biimidazole
CID 56706438
5'-methyl-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H,3'H-2,4'-biimidazole
CID 70787208
N~1~,N~2~-Bis[(1H-imidazol-5-yl)methyl]ethane-1,2-diamine
CID 23422841
1,9-Bis(4-imidazolyl)-2,5,8-triazanonane
CID 23422522
1,11-Bis(4-imidazolyl)-2,6,10-triazaundecane
CID 23422523
4-(1H-imidazol-2-yl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole
CID 72898518
4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole chloride
CID 25178009
4-[(3-methylimidazol-3-ium-1-yl)methyl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
CID 25178010
2-(1H-imidazol-5-ylmethylimino)-N,N-bis[2-(1H-imidazol-5-ylmethylimino)ethyl]ethanamine
CID 91172642
1-N,2-N,2-N-tris[(1-methylimidazol-4-yl)methyl]propane-1,2-diamine
CID 123900158
1-(Imidazol-5-ylmethyl)-1h-1,2,3-tri-azole
CID 129759567
Tris(4-methylimidazol-2-yl)phosphine
CID 129881256

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine?
The IUPAC name of 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine (CID 159729426) is 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine.
What is the SMILES notation for 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine?
The canonical SMILES for 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine is Cc1cn(Cc2cnc(N)[nH]2)nn1.[N-]=[N+]=NCc1cnc(N)[nH]1.
What is the InChIKey of 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine?
The InChIKey is NBAYTNPLJLUEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6.C4H6N6/c1-5-3-13(12-11-5)4-6-2-9-7(8)10-6;5-4-7-1-3(9-4)2-8-10-6/h2-3H,4H2,1H3,(H3,8,9,10);1H,2H2,(H3,5,7,9).
What are the key properties of 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine?
5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine has a molecular weight of 316.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-1H-imidazol-2-amine;5-[(4-methyltriazol-1-yl)methyl]-1H-imidazol-2-amine is sourced from PubChem (CID 159729426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).