6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine

C11H14N6O2 — CID 79232650

IUPAC6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
SMILESCCCNc1cccc(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C11H14N6O2/c1-2-6-12-10-5-3-4-9(14-10)7-16-8-13-11(15-16)17(18)19/h3-5,8H,2,6-7H2,1H3,(H,12,14)
InChIKeyRWJQSUXOHCTNEG-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.45
Rot. Bonds6

About 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine

6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine (PubChem CID 79232650) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine.

Molecular Properties

Compound Name6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
PubChem CID79232650
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
SMILESCCCNc1cccc(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C11H14N6O2/c1-2-6-12-10-5-3-4-9(14-10)7-16-8-13-11(15-16)17(18)19/h3-5,8H,2,6-7H2,1H3,(H,12,14)
InChIKeyRWJQSUXOHCTNEG-UHFFFAOYSA-N
XLogP1.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.45
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-propyl-6-(pyrazol-1-ylmethyl)pyridin-2-amine
CID 79232077
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
6-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-N-propylpyridin-2-amine
CID 104968857
2-methyl-N-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 61387904
5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
CID 103099209
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
2-[(2-amino-2-oxoethyl)-[[6-(propylamino)-2-pyridinyl]methyl]amino]acetamide
CID 79230668
6-[[benzyl(ethyl)amino]methyl]-N-propylpyridin-2-amine
CID 79233870
6-[(3,3-dimethylmorpholin-4-yl)methyl]-N-propylpyridin-2-amine
CID 79242954
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one
CID 79232293
3-[[6-(propylamino)-2-pyridinyl]methyl]-1,3-benzoxazol-2-one
CID 79231510

Frequently Asked Questions

What is the IUPAC name of 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
The IUPAC name of 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine (CID 79232650) is 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine.
What is the SMILES notation for 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
The canonical SMILES for 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine is CCCNc1cccc(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
The InChIKey is RWJQSUXOHCTNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-2-6-12-10-5-3-4-9(14-10)7-16-8-13-11(15-16)17(18)19/h3-5,8H,2,6-7H2,1H3,(H,12,14).
What are the key properties of 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine has a molecular weight of 262.27 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine is sourced from PubChem (CID 79232650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).