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

C12H11ClFN5O3 — CID 5002100

IUPACN-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN5O3/c13-9-6-8(3-4-10(9)14)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)
InChIKeyIVXOCLGHPZEWIK-UHFFFAOYSA-N
MW327.70 g/mol
LogP2.40
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 5002100) has the molecular formula C12H11ClFN5O3 and a molecular weight of 327.70 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID5002100
Molecular FormulaC12H11ClFN5O3
Molecular Weight327.70 g/mol
Exact Mass327.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFN5O3/c13-9-6-8(3-4-10(9)14)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)
InChIKeyIVXOCLGHPZEWIK-UHFFFAOYSA-N
XLogP2.40
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 52.40
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-(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
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
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 48737858
N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 5306456
N-(2,4-difluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757119
4-(3-nitro-1H-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 757125
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 2980866

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 5002100) is N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is IVXOCLGHPZEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5O3/c13-9-6-8(3-4-10(9)14)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-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 327.70 g/mol, XLogP of 2.40, 6 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)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 5002100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).