2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide

C18H23FN4O3S2 — CID 46627366

IUPAC2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(CC3CCS(=O)(=O)C3)n2C)cc1F
InChIInChI=1S/C18H23FN4O3S2/c1-11-4-5-14(9-15(11)19)20-17(24)12(2)27-18-22-21-16(23(18)3)8-13-6-7-28(25,26)10-13/h4-5,9,12-13H,6-8,10H2,1-3H3,(H,20,24)
InChIKeyKBPRPJVVZYHYOC-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.36
Rot. Bonds6

About 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide

2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide (PubChem CID 46627366) has the molecular formula C18H23FN4O3S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
PubChem CID46627366
Molecular FormulaC18H23FN4O3S2
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(CC3CCS(=O)(=O)C3)n2C)cc1F
InChIInChI=1S/C18H23FN4O3S2/c1-11-4-5-14(9-15(11)19)20-17(24)12(2)27-18-22-21-16(23(18)3)8-13-6-7-28(25,26)10-13/h4-5,9,12-13H,6-8,10H2,1-3H3,(H,20,24)
InChIKeyKBPRPJVVZYHYOC-UHFFFAOYSA-N
XLogP2.36
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9379856
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46672192
(2S)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9379788
N-(tert-butylcarbamoyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46627067
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41249398
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 41137914
(2R)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 27989887
2-[[5-(3-amino-3-oxopropyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18286462
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46627541
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46670310
(3R)-3-[[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515594

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide (CID 46627366) is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The canonical SMILES for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(CC3CCS(=O)(=O)C3)n2C)cc1F.
What is the InChIKey of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The InChIKey is KBPRPJVVZYHYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S2/c1-11-4-5-14(9-15(11)19)20-17(24)12(2)27-18-22-21-16(23(18)3)8-13-6-7-28(25,26)10-13/h4-5,9,12-13H,6-8,10H2,1-3H3,(H,20,24).
What are the key properties of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide is sourced from PubChem (CID 46627366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).