3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C17H21ClFN5O2S — CID 55385662

IUPAC3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5O2S/c1-10(2)8-24-15(6-5-14(20)25)22-23-17(24)27-9-16(26)21-11-3-4-13(19)12(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,20,25)(H,21,26)
InChIKeyJQHWXADEGJFFLK-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.88
Rot. Bonds9

About 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 55385662) has the molecular formula C17H21ClFN5O2S and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID55385662
Molecular FormulaC17H21ClFN5O2S
Molecular Weight413.91 g/mol
Exact Mass413.11
IUPAC Name3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFN5O2S/c1-10(2)8-24-15(6-5-14(20)25)22-23-17(24)27-9-16(26)21-11-3-4-13(19)12(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,20,25)(H,21,26)
InChIKeyJQHWXADEGJFFLK-UHFFFAOYSA-N
XLogP2.88
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963883
3-[5-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385687
3-[4-(2-methylpropyl)-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8963665
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)propanamide
CID 9383728
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
N-(3-chloro-4-fluorophenyl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883207
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 8964159
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139
3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8645091
4-[[2-[[5-[(4-chlorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521857

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 55385662) is 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is JQHWXADEGJFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5O2S/c1-10(2)8-24-15(6-5-14(20)25)22-23-17(24)27-9-16(26)21-11-3-4-13(19)12(18)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,20,25)(H,21,26).
What are the key properties of 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 413.91 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 55385662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).