N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide

C9H7ClN6O3 — CID 104820358

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN6O3/c10-7-2-1-6(16(18)19)9(13-7)14-8(17)3-15-5-11-4-12-15/h1-2,4-5H,3H2,(H,13,14,17)
InChIKeyHYGYSFICYIPEME-UHFFFAOYSA-N
MW282.65 g/mol
LogP0.87
Rot. Bonds4

About N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide

N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 104820358) has the molecular formula C9H7ClN6O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID104820358
Molecular FormulaC9H7ClN6O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN6O3/c10-7-2-1-6(16(18)19)9(13-7)14-8(17)3-15-5-11-4-12-15/h1-2,4-5H,3H2,(H,13,14,17)
InChIKeyHYGYSFICYIPEME-UHFFFAOYSA-N
XLogP0.87
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 115683262
N-(6-chloro-3-nitro-2-pyridinyl)-3,3,3-trifluoropropanamide
CID 113456785
N-(6-chloro-3-nitro-2-pyridinyl)-2-(2-hydroxyphenyl)acetamide
CID 104820323
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide
CID 104820352
N-(6-chloro-3-nitro-2-pyridinyl)-3-propoxypropanamide
CID 104820473
N-(6-chloro-3-nitro-2-pyridinyl)-4-ethoxybutanamide
CID 104820471
N-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxybenzamide
CID 104820312
N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
CID 107996143
N-(6-chloro-3-nitro-2-pyridinyl)pyrazine-2-carboxamide
CID 104820251
N-(6-chloro-3-nitro-2-pyridinyl)-2-(oxolan-2-yl)acetamide
CID 113456796
N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 104820422

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide (CID 104820358) is N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is HYGYSFICYIPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN6O3/c10-7-2-1-6(16(18)19)9(13-7)14-8(17)3-15-5-11-4-12-15/h1-2,4-5H,3H2,(H,13,14,17).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide?
N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 282.65 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 104820358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).