N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide

C13H13ClFN5O2 — CID 47044330

IUPACN'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide
SMILESO=C(NCCCn1cncn1)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H13ClFN5O2/c14-9-2-3-10(15)11(6-9)19-13(22)12(21)17-4-1-5-20-8-16-7-18-20/h2-3,6-8H,1,4-5H2,(H,17,21)(H,19,22)
InChIKeyWOLBWOPAHQQZJD-UHFFFAOYSA-N
MW325.73 g/mol
LogP1.22
Rot. Bonds5

About N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide

N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide (PubChem CID 47044330) has the molecular formula C13H13ClFN5O2 and a molecular weight of 325.73 g/mol. Its IUPAC name is N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide
PubChem CID47044330
Molecular FormulaC13H13ClFN5O2
Molecular Weight325.73 g/mol
Exact Mass325.07
IUPAC NameN'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide
SMILESO=C(NCCCn1cncn1)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H13ClFN5O2/c14-9-2-3-10(15)11(6-9)19-13(22)12(21)17-4-1-5-20-8-16-7-18-20/h2-3,6-8H,1,4-5H2,(H,17,21)(H,19,22)
InChIKeyWOLBWOPAHQQZJD-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822907
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
N'-(5-chloro-2-fluorophenyl)-N-(3-hydroxy-4-methylpentyl)oxamide
CID 111490767
N'-(4-chloro-2-fluorophenyl)-N-pentyloxamide
CID 44999477
N-(3,4-difluorophenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86822852
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404
N'-(4-chloro-2-fluorophenyl)-N-hexyloxamide
CID 47148084
N-butyl-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999475
N-(5-acetamido-2-fluorophenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 146122005
N'-(4-chloro-2-fluorophenyl)-N-(5-hydroxypentyl)oxamide
CID 124624749
2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 91763037

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide?
The IUPAC name of N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide (CID 47044330) is N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide is O=C(NCCCn1cncn1)C(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide?
The InChIKey is WOLBWOPAHQQZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5O2/c14-9-2-3-10(15)11(6-9)19-13(22)12(21)17-4-1-5-20-8-16-7-18-20/h2-3,6-8H,1,4-5H2,(H,17,21)(H,19,22).
What are the key properties of N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide?
N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide has a molecular weight of 325.73 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-fluorophenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]oxamide is sourced from PubChem (CID 47044330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).