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

C10H7ClFN5O3 — CID 3111024

IUPACN-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN5O3/c11-7-3-6(1-2-8(7)12)14-9(18)4-16-5-13-10(15-16)17(19)20/h1-3,5H,4H2,(H,14,18)
InChIKeyPNRYWTKUHGDYHT-UHFFFAOYSA-N
MW299.65 g/mol
LogP1.62
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 3111024) has the molecular formula C10H7ClFN5O3 and a molecular weight of 299.65 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID3111024
Molecular FormulaC10H7ClFN5O3
Molecular Weight299.65 g/mol
Exact Mass299.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClFN5O3/c11-7-3-6(1-2-8(7)12)14-9(18)4-16-5-13-10(15-16)17(19)20/h1-3,5H,4H2,(H,14,18)
InChIKeyPNRYWTKUHGDYHT-UHFFFAOYSA-N
XLogP1.62
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.65
LogP ≤ 51.62
H-Bond Donors ≤ 51
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

N-(3-chloro-2-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002102
N-(3,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757113
N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002100
N-(2,3-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056533
N-(2,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056535
N-(3-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 22422620
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732530
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195185
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 1235118
N-(2,4-difluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749670
N-(4-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056532

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 3111024) is N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is PNRYWTKUHGDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN5O3/c11-7-3-6(1-2-8(7)12)14-9(18)4-16-5-13-10(15-16)17(19)20/h1-3,5H,4H2,(H,14,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 299.65 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3111024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).