N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C20H21FN4O2S — CID 134056036

IUPACN-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NCCCCOc1ccc(F)cc1)c1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C20H21FN4O2S/c21-16-7-9-17(10-8-16)27-12-4-3-11-22-19(26)18-6-2-1-5-15(18)13-28-20-23-14-24-25-20/h1-2,5-10,14H,3-4,11-13H2,(H,22,26)(H,23,24,25)
InChIKeyCYKCHTQDEAAPMQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.83
Rot. Bonds10

About N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 134056036) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID134056036
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC NameN-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESO=C(NCCCCOc1ccc(F)cc1)c1ccccc1CSc1ncn[nH]1
InChIInChI=1S/C20H21FN4O2S/c21-16-7-9-17(10-8-16)27-12-4-3-11-22-19(26)18-6-2-1-5-15(18)13-28-20-23-14-24-25-20/h1-2,5-10,14H,3-4,11-13H2,(H,22,26)(H,23,24,25)
InChIKeyCYKCHTQDEAAPMQ-UHFFFAOYSA-N
XLogP3.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 134016776
N-(3-phenoxypropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 33048406
N-(furan-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 134016667
N-[4-(4-fluorophenoxy)butyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 51329870
N-[4-(4-chlorophenoxy)butyl]-2-fluorobenzamide
CID 17459278
2-chloro-N-[2-[4-(4-fluorophenoxy)butylamino]-2-oxoethyl]benzamide
CID 42572414
N-[4-(4-fluorophenoxy)butyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78834599
N-[4-(4-fluorophenoxy)butyl]-2,5-dimethylthiophene-3-carboxamide
CID 32644414
N-[4-(4-fluorophenoxy)butyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 32644150
2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 43532405
N-[4-(4-fluorophenoxy)butyl]-2-(2-hydroxyphenoxy)acetamide
CID 78830111
3-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548082

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 134056036) is N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is O=C(NCCCCOc1ccc(F)cc1)c1ccccc1CSc1ncn[nH]1.
What is the InChIKey of N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is CYKCHTQDEAAPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c21-16-7-9-17(10-8-16)27-12-4-3-11-22-19(26)18-6-2-1-5-15(18)13-28-20-23-14-24-25-20/h1-2,5-10,14H,3-4,11-13H2,(H,22,26)(H,23,24,25).
What are the key properties of N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 400.48 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)butyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 134056036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).