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

C18H24FN5O2S — CID 8963720

IUPAC3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H24FN5O2S/c1-12(2)10-24-16(8-7-15(20)25)22-23-18(24)27-11-17(26)21-9-13-3-5-14(19)6-4-13/h3-6,12H,7-11H2,1-2H3,(H2,20,25)(H,21,26)
InChIKeyACRWJGDEDPMBGD-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.90
Rot. Bonds10

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

3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 8963720) has the molecular formula C18H24FN5O2S and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID8963720
Molecular FormulaC18H24FN5O2S
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H24FN5O2S/c1-12(2)10-24-16(8-7-15(20)25)22-23-18(24)27-11-17(26)21-9-13-3-5-14(19)6-4-13/h3-6,12H,7-11H2,1-2H3,(H2,20,25)(H,21,26)
InChIKeyACRWJGDEDPMBGD-UHFFFAOYSA-N
XLogP1.90
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-methylpropyl)-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8645091
N-[(4-methylphenyl)methyl]-2-[[4-(2-methylpropyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126218009
3-[4-(2-methylpropyl)-5-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 8963665
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963883
N-[2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 8964139
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-oxo-2-(propylcarbamoylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 33480777
3-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 55385662
3-[5-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 24572128
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920277
N-[(4-fluorophenyl)methyl]-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883301
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 8963720) is 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ACRWJGDEDPMBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2S/c1-12(2)10-24-16(8-7-15(20)25)22-23-18(24)27-11-17(26)21-9-13-3-5-14(19)6-4-13/h3-6,12H,7-11H2,1-2H3,(H2,20,25)(H,21,26).
What are the key properties of 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 393.49 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 8963720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).