N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C13H13ClFN5O2 — CID 166427685

IUPACN-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C(F)Cl)cc1)n1cncn1
InChIInChI=1S/C13H13ClFN5O2/c1-8(20-7-16-6-17-20)12(21)18-9-2-4-10(5-3-9)19-13(22)11(14)15/h2-8,11H,1H3,(H,18,21)(H,19,22)
InChIKeyONXXEOOSAYSEFH-UHFFFAOYSA-N
MW325.73 g/mol
LogP1.95
Rot. Bonds5

About N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 166427685) has the molecular formula C13H13ClFN5O2 and a molecular weight of 325.73 g/mol. Its IUPAC name is N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID166427685
Molecular FormulaC13H13ClFN5O2
Molecular Weight325.73 g/mol
Exact Mass325.07
IUPAC NameN-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C(F)Cl)cc1)n1cncn1
InChIInChI=1S/C13H13ClFN5O2/c1-8(20-7-16-6-17-20)12(21)18-9-2-4-10(5-3-9)19-13(22)11(14)15/h2-8,11H,1H3,(H,18,21)(H,19,22)
InChIKeyONXXEOOSAYSEFH-UHFFFAOYSA-N
XLogP1.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide
CID 43071026
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42947731
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37072589
2,4-dichloro-5-fluoro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46439736
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
6-oxo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-pyridazine-3-carboxamide
CID 43071048
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 166427685) is N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ccc(NC(=O)C(F)Cl)cc1)n1cncn1.
What is the InChIKey of N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ONXXEOOSAYSEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5O2/c1-8(20-7-16-6-17-20)12(21)18-9-2-4-10(5-3-9)19-13(22)11(14)15/h2-8,11H,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 325.73 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 166427685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).