4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine

C9H10N6O2 — CID 64530676

IUPAC4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccnc(NCCc2ncn[nH]2)c1
InChIInChI=1S/C9H10N6O2/c16-15(17)7-1-3-10-9(5-7)11-4-2-8-12-6-13-14-8/h1,3,5-6H,2,4H2,(H,10,11)(H,12,13,14)
InChIKeyYLZHZGYDHOJTMV-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.76
Rot. Bonds5

About 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine

4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine (PubChem CID 64530676) has the molecular formula C9H10N6O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
PubChem CID64530676
Molecular FormulaC9H10N6O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
SMILESO=[N+]([O-])c1ccnc(NCCc2ncn[nH]2)c1
InChIInChI=1S/C9H10N6O2/c16-15(17)7-1-3-10-9(5-7)11-4-2-8-12-6-13-14-8/h1,3,5-6H,2,4H2,(H,10,11)(H,12,13,14)
InChIKeyYLZHZGYDHOJTMV-UHFFFAOYSA-N
XLogP0.76
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 64532051
2-amino-5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64525550
2-chloro-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531114
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
5-bromo-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 65343052
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 55203063
N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 106105408
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 114186343
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
3,5-difluoro-2-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 115507973
5-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinolin-8-amine
CID 64529666

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The IUPAC name of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine (CID 64530676) is 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine is O=[N+]([O-])c1ccnc(NCCc2ncn[nH]2)c1.
What is the InChIKey of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
The InChIKey is YLZHZGYDHOJTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2/c16-15(17)7-1-3-10-9(5-7)11-4-2-8-12-6-13-14-8/h1,3,5-6H,2,4H2,(H,10,11)(H,12,13,14).
What are the key properties of 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine?
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine has a molecular weight of 234.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 64530676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).