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

C9H13N7O2 — CID 103883744

IUPAC2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NCc2ncn(C)n2)n1C
InChIInChI=1S/C9H13N7O2/c1-6-12-9(16(17)18)8(15(6)3)10-4-7-11-5-14(2)13-7/h5,10H,4H2,1-3H3
InChIKeyNIFOPXVCRWGPIM-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.38
Rot. Bonds4

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

2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 103883744) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID103883744
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NCc2ncn(C)n2)n1C
InChIInChI=1S/C9H13N7O2/c1-6-12-9(16(17)18)8(15(6)3)10-4-7-11-5-14(2)13-7/h5,10H,4H2,1-3H3
InChIKeyNIFOPXVCRWGPIM-UHFFFAOYSA-N
XLogP0.38
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.38
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
2,3-dimethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitroimidazol-4-amine
CID 103554789
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 103883727
4-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106382209
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
2,3-dimethyl-5-nitro-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]imidazol-4-amine
CID 47081019
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
2,3-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 104695952
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine (CID 103883744) is 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine is Cc1nc([N+](=O)[O-])c(NCc2ncn(C)n2)n1C.
What is the InChIKey of 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is NIFOPXVCRWGPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-6-12-9(16(17)18)8(15(6)3)10-4-7-11-5-14(2)13-7/h5,10H,4H2,1-3H3.
What are the key properties of 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine?
2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 251.25 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 103883744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).