3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide

C17H21F3N4OS — CID 46822650

IUPAC3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c1-11(2)9-24-15(7-6-14(21)25)22-23-16(24)26-10-12-4-3-5-13(8-12)17(18,19)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,21,25)
InChIKeyPMYFQNWBTBHVML-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.66
Rot. Bonds8

About 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide

3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 46822650) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID46822650
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c1-11(2)9-24-15(7-6-14(21)25)22-23-16(24)26-10-12-4-3-5-13(8-12)17(18,19)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,21,25)
InChIKeyPMYFQNWBTBHVML-UHFFFAOYSA-N
XLogP3.66
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 51202626
3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
3-(2-phenylethyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17384031
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19716780
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257255
3-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963720
3-[5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 46822901
3-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 29252467
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9383221
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
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-(2,3,4,5-tetramethylphenyl)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55385710

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide (CID 46822650) is 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nnc1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is PMYFQNWBTBHVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-11(2)9-24-15(7-6-14(21)25)22-23-16(24)26-10-12-4-3-5-13(8-12)17(18,19)20/h3-5,8,11H,6-7,9-10H2,1-2H3,(H2,21,25).
What are the key properties of 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 386.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 46822650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).