3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine

C11H17N7O2 — CID 106221624

IUPAC3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(CCCN)nn1
InChIInChI=1S/C11H17N7O2/c1-9-13-7-11(18(19)20)17(9)6-5-16-8-10(14-15-16)3-2-4-12/h7-8H,2-6,12H2,1H3
InChIKeyBHVHVRKQLZBIKH-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.28
Rot. Bonds7

About 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine

3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine (PubChem CID 106221624) has the molecular formula C11H17N7O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
PubChem CID106221624
Molecular FormulaC11H17N7O2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(CCCN)nn1
InChIInChI=1S/C11H17N7O2/c1-9-13-7-11(18(19)20)17(9)6-5-16-8-10(14-15-16)3-2-4-12/h7-8H,2-6,12H2,1H3
InChIKeyBHVHVRKQLZBIKH-UHFFFAOYSA-N
XLogP0.28
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.28
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

1-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]ethanamine
CID 114419690
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
4-[(2,4-dichlorophenoxy)methyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 127053412
4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
CID 81449709
1-[4-(dimethylamino)phenyl]-3-[[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]methyl]urea
CID 86763005
3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106221490
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-nitro-5-[6-(4-octyltriazol-1-yl)hexoxy]phenyl]acetate
CID 155206981
4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxymethyl]-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxymethyl]triazole
CID 46864375
4-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 155926428
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine (CID 106221624) is 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine is Cc1ncc([N+](=O)[O-])n1CCn1cc(CCCN)nn1.
What is the InChIKey of 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine?
The InChIKey is BHVHVRKQLZBIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O2/c1-9-13-7-11(18(19)20)17(9)6-5-16-8-10(14-15-16)3-2-4-12/h7-8H,2-6,12H2,1H3.
What are the key properties of 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine?
3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine has a molecular weight of 279.30 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106221624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).