2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C16H16F3N5O2S — CID 46700096

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCC(Sc1nncn1C1CC1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H16F3N5O2S/c1-8(27-16-23-21-7-24(16)9-2-3-9)15(26)20-6-12(25)22-11-5-4-10(17)13(18)14(11)19/h4-5,7-9H,2-3,6H2,1H3,(H,20,26)(H,22,25)
InChIKeyIYISJJKLUVMCBH-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.27
Rot. Bonds7

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 46700096) has the molecular formula C16H16F3N5O2S and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID46700096
Molecular FormulaC16H16F3N5O2S
Molecular Weight399.40 g/mol
Exact Mass399.10
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCC(Sc1nncn1C1CC1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H16F3N5O2S/c1-8(27-16-23-21-7-24(16)9-2-3-9)15(26)20-6-12(25)22-11-5-4-10(17)13(18)14(11)19/h4-5,7-9H,2-3,6H2,1H3,(H,20,26)(H,22,25)
InChIKeyIYISJJKLUVMCBH-UHFFFAOYSA-N
XLogP2.27
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2515229
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 51318277
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 41000908
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 51318240
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2457916
2-(4-hydroxypiperidin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46614754
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 26495308
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 60519647
N-(cyclohexylmethyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46692270
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 24600701
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 46700096) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is CC(Sc1nncn1C1CC1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is IYISJJKLUVMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2S/c1-8(27-16-23-21-7-24(16)9-2-3-9)15(26)20-6-12(25)22-11-5-4-10(17)13(18)14(11)19/h4-5,7-9H,2-3,6H2,1H3,(H,20,26)(H,22,25).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 399.40 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 46700096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).