N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide

C12H11ClFN5O2 — CID 167967030

IUPACN-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide
SMILESCC(NC(=O)C(=O)Nc1ccc(F)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C12H11ClFN5O2/c1-6(10-15-5-16-19-10)17-11(20)12(21)18-9-3-2-7(14)4-8(9)13/h2-6H,1H3,(H,17,20)(H,18,21)(H,15,16,19)
InChIKeyGXENPBSTOKJFFC-UHFFFAOYSA-N
MW311.70 g/mol
LogP1.41
Rot. Bonds3

About N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide

N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide (PubChem CID 167967030) has the molecular formula C12H11ClFN5O2 and a molecular weight of 311.70 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide
PubChem CID167967030
Molecular FormulaC12H11ClFN5O2
Molecular Weight311.70 g/mol
Exact Mass311.06
IUPAC NameN-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide
SMILESCC(NC(=O)C(=O)Nc1ccc(F)cc1Cl)c1ncn[nH]1
InChIInChI=1S/C12H11ClFN5O2/c1-6(10-15-5-16-19-10)17-11(20)12(21)18-9-3-2-7(14)4-8(9)13/h2-6H,1H3,(H,17,20)(H,18,21)(H,15,16,19)
InChIKeyGXENPBSTOKJFFC-UHFFFAOYSA-N
XLogP1.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
2-chloro-6-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716588
2-chloro-5-methylsulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716393
N-(2-chloro-5-fluorophenyl)-N'-[(1R)-1-pyridin-3-ylethyl]oxamide
CID 95159921
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
4-fluoro-2-[1-[1-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]phenol
CID 106282053
1-(2-chloro-4-fluorophenyl)-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111452646
N-(2,4-dichlorophenyl)-N'-[1-(4-ethylphenyl)ethyl]oxamide
CID 108502742
1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158665
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide (CID 167967030) is N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide is CC(NC(=O)C(=O)Nc1ccc(F)cc1Cl)c1ncn[nH]1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide?
The InChIKey is GXENPBSTOKJFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5O2/c1-6(10-15-5-16-19-10)17-11(20)12(21)18-9-3-2-7(14)4-8(9)13/h2-6H,1H3,(H,17,20)(H,18,21)(H,15,16,19).
What are the key properties of N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide?
N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide has a molecular weight of 311.70 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-N'-[1-(1H-1,2,4-triazol-5-yl)ethyl]oxamide is sourced from PubChem (CID 167967030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).