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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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).