N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide

C17H14ClFN4O2S — CID 90542234

IUPACN-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1nc(-c2cccs2)n(C2CC2)c1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN4O2S/c18-12-8-10(3-6-13(12)19)20-15(24)9-22-17(25)23(11-4-5-11)16(21-22)14-2-1-7-26-14/h1-3,6-8,11H,4-5,9H2,(H,20,24)
InChIKeyWVEPUWVLLBNYJV-UHFFFAOYSA-N
MW392.84 g/mol
LogP3.54
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide

N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide (PubChem CID 90542234) has the molecular formula C17H14ClFN4O2S and a molecular weight of 392.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide
PubChem CID90542234
Molecular FormulaC17H14ClFN4O2S
Molecular Weight392.84 g/mol
Exact Mass392.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1nc(-c2cccs2)n(C2CC2)c1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN4O2S/c18-12-8-10(3-6-13(12)19)20-15(24)9-22-17(25)23(11-4-5-11)16(21-22)14-2-1-7-26-14/h1-3,6-8,11H,4-5,9H2,(H,20,24)
InChIKeyWVEPUWVLLBNYJV-UHFFFAOYSA-N
XLogP3.54
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(4-methylphenyl)acetamide
CID 90542211
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 90542209
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 90542240
ethyl 4-[[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542260
2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)-N-ethylacetamide
CID 90542236
N-(3-chloro-4-fluorophenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 18288671
1-(3-chlorophenyl)-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 90541818
4-cyclopropyl-2-(1,3-dioxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 121117178
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7649092
2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]-N-(4-fluorophenyl)acetamide
CID 121117106
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 90541798
N-(3-chlorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7648829

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide (CID 90542234) is N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide is O=C(Cn1nc(-c2cccs2)n(C2CC2)c1=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WVEPUWVLLBNYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2S/c18-12-8-10(3-6-13(12)19)20-15(24)9-22-17(25)23(11-4-5-11)16(21-22)14-2-1-7-26-14/h1-3,6-8,11H,4-5,9H2,(H,20,24).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide?
N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 392.84 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 90542234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).