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

C10H12N6O2 — CID 103883727

IUPAC5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
SMILESCc1cnc(NCc2ncn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N6O2/c1-7-3-8(16(17)18)10(11-4-7)12-5-9-13-6-15(2)14-9/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyIHSQOKHVEQVLPT-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.04
Rot. Bonds4

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

5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 103883727) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
PubChem CID103883727
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Name5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
SMILESCc1cnc(NCc2ncn(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N6O2/c1-7-3-8(16(17)18)10(11-4-7)12-5-9-13-6-15(2)14-9/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyIHSQOKHVEQVLPT-UHFFFAOYSA-N
XLogP1.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508
N-(2-imidazol-1-ylethyl)-5-methyl-3-nitropyridin-2-amine
CID 66280700
5-methyl-3-nitro-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
CID 79493627
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 79035565
N-[(4-bromothiophen-2-yl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 66279394
1-N-(5-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 66279622
5-methyl-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridin-2-amine
CID 102913909
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
2,3-dimethyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883744

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine (CID 103883727) is 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine is Cc1cnc(NCc2ncn(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is IHSQOKHVEQVLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-7-3-8(16(17)18)10(11-4-7)12-5-9-13-6-15(2)14-9/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine?
5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 248.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 103883727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).