N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide

C14H15ClFN5O2 — CID 46198991

IUPACN-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide
SMILESCCn1ncnc1C(C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFN5O2/c1-3-21-12(17-7-18-21)8(2)19-13(22)14(23)20-9-4-5-10(15)11(16)6-9/h4-8H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyOQFWKYRHADSFJO-UHFFFAOYSA-N
MW339.76 g/mol
LogP1.91
Rot. Bonds4

About N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide

N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide (PubChem CID 46198991) has the molecular formula C14H15ClFN5O2 and a molecular weight of 339.76 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide
PubChem CID46198991
Molecular FormulaC14H15ClFN5O2
Molecular Weight339.76 g/mol
Exact Mass339.09
IUPAC NameN-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide
SMILESCCn1ncnc1C(C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H15ClFN5O2/c1-3-21-12(17-7-18-21)8(2)19-13(22)14(23)20-9-4-5-10(15)11(16)6-9/h4-8H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyOQFWKYRHADSFJO-UHFFFAOYSA-N
XLogP1.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-N,5-dimethyl-1H-1,2,4-triazole-3-carboxamide
CID 3785120
US11718612, Example 13
CID 156137987
US11718612, Example 12
CID 156138003
US11718612, Example 88
CID 156138011
US11718612, Example 86
CID 156138059
US11718612, Example 10
CID 156146554
US11718612, Example 87
CID 156146581
US11718612, Example 27
CID 156146658
US11718612, Example 28
CID 156146659
1-(3,5-dichlorophenyl)-N-isopropyl-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 1473998
1-(3,5-dichlorophenyl)-5-methyl-N-propyl-1H-1,2,4-triazole-3-carboxamide
CID 3763992
N-(3-Chloro-2-fluorophenyl)-3-(3-cyclopropyl-4H-1,2,4-triazol-4-YL)pyrrolidine-1-carboxamide
CID 91905136

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide (CID 46198991) is N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide is CCn1ncnc1C(C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide?
The InChIKey is OQFWKYRHADSFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5O2/c1-3-21-12(17-7-18-21)8(2)19-13(22)14(23)20-9-4-5-10(15)11(16)6-9/h4-8H,3H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide?
N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide has a molecular weight of 339.76 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-N'-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]oxamide is sourced from PubChem (CID 46198991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).