N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H18F3N5O3S2 — CID 4272282

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H18F3N5O3S2/c21-20(22,23)14-4-1-5-16(9-14)28-18(13-3-2-7-24-10-13)26-27-19(28)32-11-17(29)25-15-6-8-33(30,31)12-15/h1-5,7,9-10,15H,6,8,11-12H2,(H,25,29)
InChIKeyJRLATAOYTUXXTQ-UHFFFAOYSA-N
MW497.52 g/mol
LogP2.74
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4272282) has the molecular formula C20H18F3N5O3S2 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4272282
Molecular FormulaC20H18F3N5O3S2
Molecular Weight497.52 g/mol
Exact Mass497.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H18F3N5O3S2/c21-20(22,23)14-4-1-5-16(9-14)28-18(13-3-2-7-24-10-13)26-27-19(28)32-11-17(29)25-15-6-8-33(30,31)12-15/h1-5,7,9-10,15H,6,8,11-12H2,(H,25,29)
InChIKeyJRLATAOYTUXXTQ-UHFFFAOYSA-N
XLogP2.74
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40942622
N-(2-methoxyethyl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609383
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25361589
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601341
1-(2,3-dihydroindol-1-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2080567
N-(3-propan-2-yl-1,2-oxazol-5-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2475240
2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2609410
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2048836
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152824
3-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 24718535
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705434
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4272282) is N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2cccnc2)n1-c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JRLATAOYTUXXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S2/c21-20(22,23)14-4-1-5-16(9-14)28-18(13-3-2-7-24-10-13)26-27-19(28)32-11-17(29)25-15-6-8-33(30,31)12-15/h1-5,7,9-10,15H,6,8,11-12H2,(H,25,29).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 497.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4272282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).