1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine

C10H15N7O2 — CID 114419690

IUPAC1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(C(C)N)nn1
InChIInChI=1S/C10H15N7O2/c1-7(11)9-6-15(14-13-9)3-4-16-8(2)12-5-10(16)17(18)19/h5-7H,3-4,11H2,1-2H3
InChIKeyQBRGRGKCUNFEOM-UHFFFAOYSA-N
MW265.28 g/mol
LogP0.41
Rot. Bonds5

About 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine

1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine (PubChem CID 114419690) has the molecular formula C10H15N7O2 and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine
PubChem CID114419690
Molecular FormulaC10H15N7O2
Molecular Weight265.28 g/mol
Exact Mass265.13
IUPAC Name1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(C(C)N)nn1
InChIInChI=1S/C10H15N7O2/c1-7(11)9-6-15(14-13-9)3-4-16-8(2)12-5-10(16)17(18)19/h5-7H,3-4,11H2,1-2H3
InChIKeyQBRGRGKCUNFEOM-UHFFFAOYSA-N
XLogP0.41
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 81449709
3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
CID 106221624
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 127053412
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine
CID 79537112
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
1-[1-(2-aminoethyl)triazol-4-yl]ethanamine
CID 114419716

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine (CID 114419690) is 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine is Cc1ncc([N+](=O)[O-])n1CCn1cc(C(C)N)nn1.
What is the InChIKey of 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine?
The InChIKey is QBRGRGKCUNFEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7O2/c1-7(11)9-6-15(14-13-9)3-4-16-8(2)12-5-10(16)17(18)19/h5-7H,3-4,11H2,1-2H3.
What are the key properties of 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine?
1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine has a molecular weight of 265.28 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).