N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C19H18FN5O2S — CID 42932026

IUPACN-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)C(NC(=O)CCn1c(-c2ccc(F)cc2)n[nH]c1=S)c1ccccc1
InChIInChI=1S/C19H18FN5O2S/c20-14-8-6-13(7-9-14)18-23-24-19(28)25(18)11-10-15(26)22-16(17(21)27)12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H2,21,27)(H,22,26)(H,24,28)
InChIKeyXVIOUPNQXFHTLZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.48
Rot. Bonds7

About N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 42932026) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID42932026
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)C(NC(=O)CCn1c(-c2ccc(F)cc2)n[nH]c1=S)c1ccccc1
InChIInChI=1S/C19H18FN5O2S/c20-14-8-6-13(7-9-14)18-23-24-19(28)25(18)11-10-15(26)22-16(17(21)27)12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H2,21,27)(H,22,26)(H,24,28)
InChIKeyXVIOUPNQXFHTLZ-UHFFFAOYSA-N
XLogP2.48
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide 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

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 55461612
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 56584350
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25487524
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34966011
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17495954
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46601963

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 42932026) is N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is NC(=O)C(NC(=O)CCn1c(-c2ccc(F)cc2)n[nH]c1=S)c1ccccc1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is XVIOUPNQXFHTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c20-14-8-6-13(7-9-14)18-23-24-19(28)25(18)11-10-15(26)22-16(17(21)27)12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H2,21,27)(H,22,26)(H,24,28).
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 399.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 42932026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).