N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H18FN5OS — CID 7649733

IUPACN-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C18H18FN5OS/c1-24(2)13-9-7-12(8-10-13)20-16(25)11-26-18-21-17(22-23-18)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyMMYQZVVOPDEMDD-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.41
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7649733) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7649733
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C18H18FN5OS/c1-24(2)13-9-7-12(8-10-13)20-16(25)11-26-18-21-17(22-23-18)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyMMYQZVVOPDEMDD-UHFFFAOYSA-N
XLogP3.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319
N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237363
N-(4-chlorophenyl)-2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1203143
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 3630417
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
2-[[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006327
methyl 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7770670
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 52692800
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7398372

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7649733) is N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MMYQZVVOPDEMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-24(2)13-9-7-12(8-10-13)20-16(25)11-26-18-21-17(22-23-18)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7649733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).