2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

C23H20FN5OS2 — CID 112769885

IUPAC2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1ccccc1F
InChIInChI=1S/C23H20FN5OS2/c1-3-11-29-22(18-9-4-5-10-19(18)24)27-28-23(29)32-14-21(30)26-17-8-6-7-16(12-17)20-13-31-15(2)25-20/h3-10,12-13H,1,11,14H2,2H3,(H,26,30)
InChIKeyZVHCUSSONWFFAB-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.43
Rot. Bonds8

About 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (PubChem CID 112769885) has the molecular formula C23H20FN5OS2 and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
PubChem CID112769885
Molecular FormulaC23H20FN5OS2
Molecular Weight465.58 g/mol
Exact Mass465.11
IUPAC Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1ccccc1F
InChIInChI=1S/C23H20FN5OS2/c1-3-11-29-22(18-9-4-5-10-19(18)24)27-28-23(29)32-14-21(30)26-17-8-6-7-16(12-17)20-13-31-15(2)25-20/h3-10,12-13H,1,11,14H2,2H3,(H,26,30)
InChIKeyZVHCUSSONWFFAB-UHFFFAOYSA-N
XLogP5.43
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1746420
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965
N-(2,3-Dimethyl-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 649024
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1617603
2-(4-Methyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
CID 647429
2-[5-(4,6-Dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 651614
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-phenyl-5-(m-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652364
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-N-(4-phenyl-2-thiazolyl)acetamide
CID 652564
2-[4-Phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 653074

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide (CID 112769885) is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
The InChIKey is ZVHCUSSONWFFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS2/c1-3-11-29-22(18-9-4-5-10-19(18)24)27-28-23(29)32-14-21(30)26-17-8-6-7-16(12-17)20-13-31-15(2)25-20/h3-10,12-13H,1,11,14H2,2H3,(H,26,30).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide?
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide is sourced from PubChem (CID 112769885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).