3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine

C8H11N7O2 — CID 103883656

IUPAC3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
SMILESCn1cnc(CNc2c([N+](=O)[O-])ncn2C)n1
InChIInChI=1S/C8H11N7O2/c1-13-4-11-8(15(16)17)7(13)9-3-6-10-5-14(2)12-6/h4-5,9H,3H2,1-2H3
InChIKeyIOMRMXPMSZGQGY-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.07
Rot. Bonds4

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

3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 103883656) has the molecular formula C8H11N7O2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID103883656
Molecular FormulaC8H11N7O2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
SMILESCn1cnc(CNc2c([N+](=O)[O-])ncn2C)n1
InChIInChI=1S/C8H11N7O2/c1-13-4-11-8(15(16)17)7(13)9-3-6-10-5-14(2)12-6/h4-5,9H,3H2,1-2H3
InChIKeyIOMRMXPMSZGQGY-UHFFFAOYSA-N
XLogP0.07
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.07
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

2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883744
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
CID 47281706
3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine
CID 47283370
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 103883727
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 32878153
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
N-[(1-ethylcyclopropyl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 103736751

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine (CID 103883656) is 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine is Cn1cnc(CNc2c([N+](=O)[O-])ncn2C)n1.
What is the InChIKey of 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is IOMRMXPMSZGQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O2/c1-13-4-11-8(15(16)17)7(13)9-3-6-10-5-14(2)12-6/h4-5,9H,3H2,1-2H3.
What are the key properties of 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 237.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 103883656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).