N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H23FN4O3S2 — CID 154760178

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(C(=O)C(C)Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H23FN4O3S2/c1-3-24(16-10-11-29(26,27)12-16)18(25)13(2)28-19-21-17(22-23-19)9-6-14-4-7-15(20)8-5-14/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,22,23)
InChIKeyPUVXBIOBRRILLW-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.63
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 154760178) has the molecular formula C19H23FN4O3S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID154760178
Molecular FormulaC19H23FN4O3S2
Molecular Weight438.55 g/mol
Exact Mass438.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCN(C(=O)C(C)Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H23FN4O3S2/c1-3-24(16-10-11-29(26,27)12-16)18(25)13(2)28-19-21-17(22-23-19)9-6-14-4-7-15(20)8-5-14/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,22,23)
InChIKeyPUVXBIOBRRILLW-UHFFFAOYSA-N
XLogP2.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46518661
(2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26288000
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17491401
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482733
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 18139838
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
CID 110316535
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 51114006
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 52532535
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 17405774

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 154760178) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCN(C(=O)C(C)Sc1n[nH]c(C=Cc2ccc(F)cc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PUVXBIOBRRILLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S2/c1-3-24(16-10-11-29(26,27)12-16)18(25)13(2)28-19-21-17(22-23-19)9-6-14-4-7-15(20)8-5-14/h4-9,13,16H,3,10-12H2,1-2H3,(H,21,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 438.55 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-[2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 154760178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).