N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C12H11F2N5O3 — CID 757119

IUPACN-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)cc1F
InChIInChI=1S/C12H11F2N5O3/c13-8-3-4-10(9(14)6-8)16-11(20)2-1-5-18-7-15-12(17-18)19(21)22/h3-4,6-7H,1-2,5H2,(H,16,20)
InChIKeyFISCYDFQXDAOTP-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.88
Rot. Bonds6

About N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 757119) has the molecular formula C12H11F2N5O3 and a molecular weight of 311.25 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID757119
Molecular FormulaC12H11F2N5O3
Molecular Weight311.25 g/mol
Exact Mass311.08
IUPAC NameN-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)cc1F
InChIInChI=1S/C12H11F2N5O3/c13-8-3-4-10(9(14)6-8)16-11(20)2-1-5-18-7-15-12(17-18)19(21)22/h3-4,6-7H,1-2,5H2,(H,16,20)
InChIKeyFISCYDFQXDAOTP-UHFFFAOYSA-N
XLogP1.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.88
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-phenyl-3-(1H-tetrazol-1-yl)propanamide
CID 1511455
N-(2-fluorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511818
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-(3-fluorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511817
N-(4-fluorophenyl)-3-(1H-tetrazol-1-yl)propanamide
CID 1511454
N-(4-aminophenyl)-2-(1H-1,2,4-triazol-1-yl)propanamide
CID 16788251
N-(2,4-difluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749670

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 757119) is N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is FISCYDFQXDAOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5O3/c13-8-3-4-10(9(14)6-8)16-11(20)2-1-5-18-7-15-12(17-18)19(21)22/h3-4,6-7H,1-2,5H2,(H,16,20).
What are the key properties of N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 311.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 757119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).