N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide

C17H13F3N4OS — CID 118577164

IUPACN-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C17H13F3N4OS/c1-10(25)21-16-22-23-17(24(16)12-7-5-11(18)6-8-12)26-9-13-14(19)3-2-4-15(13)20/h2-8H,9H2,1H3,(H,21,22,25)
InChIKeyJLBPUWJLRBRKSV-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.94
Rot. Bonds5

About N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide

N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 118577164) has the molecular formula C17H13F3N4OS and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID118577164
Molecular FormulaC17H13F3N4OS
Molecular Weight378.38 g/mol
Exact Mass378.08
IUPAC NameN-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C17H13F3N4OS/c1-10(25)21-16-22-23-17(24(16)12-7-5-11(18)6-8-12)26-9-13-14(19)3-2-4-15(13)20/h2-8H,9H2,1H3,(H,21,22,25)
InChIKeyJLBPUWJLRBRKSV-UHFFFAOYSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
N-(2,3-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26538361
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
N-[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37078187
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26410656
2-[[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 78843863
N-(2,6-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16532097
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1318375
[(1S)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-dimethylazanium
CID 7257066
methyl 5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 8018645
3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid
CID 71117327
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 2482236

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide (CID 118577164) is N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide is CC(=O)Nc1nnc(SCc2c(F)cccc2F)n1-c1ccc(F)cc1.
What is the InChIKey of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is JLBPUWJLRBRKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4OS/c1-10(25)21-16-22-23-17(24(16)12-7-5-11(18)6-8-12)26-9-13-14(19)3-2-4-15(13)20/h2-8H,9H2,1H3,(H,21,22,25).
What are the key properties of N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 378.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 118577164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).