3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H19F3N4OS — CID 70350607

IUPAC3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCNC(=O)CC(Sc1ncn(-c2cccc(C(F)(F)F)c2)n1)C1CCC1
InChIInChI=1S/C17H19F3N4OS/c1-21-15(25)9-14(11-4-2-5-11)26-16-22-10-24(23-16)13-7-3-6-12(8-13)17(18,19)20/h3,6-8,10-11,14H,2,4-5,9H2,1H3,(H,21,25)
InChIKeyLFXQUSKCWLENKI-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.68
Rot. Bonds6

About 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 70350607) has the molecular formula C17H19F3N4OS and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID70350607
Molecular FormulaC17H19F3N4OS
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCNC(=O)CC(Sc1ncn(-c2cccc(C(F)(F)F)c2)n1)C1CCC1
InChIInChI=1S/C17H19F3N4OS/c1-21-15(25)9-14(11-4-2-5-11)26-16-22-10-24(23-16)13-7-3-6-12(8-13)17(18,19)20/h3,6-8,10-11,14H,2,4-5,9H2,1H3,(H,21,25)
InChIKeyLFXQUSKCWLENKI-UHFFFAOYSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 54057916
N-cyclohexyl-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 9071191
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
N-(2-amino-1-cyclohexylethyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119589694
N-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 56913982
2-chloro-N-[1-[3-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 146485945
5-oxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
CID 1492957
N-cyclohexyl-N-cyclopropyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 47024593
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
N-cyclopropyl-2-[4-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]piperazin-1-yl]-2-oxoacetamide
CID 60517851
(3R)-3-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-1-carboxamide
CID 99777369
2-hydroxy-N-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopentane-1-carboxamide
CID 110014624

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 70350607) is 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CNC(=O)CC(Sc1ncn(-c2cccc(C(F)(F)F)c2)n1)C1CCC1.
What is the InChIKey of 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LFXQUSKCWLENKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS/c1-21-15(25)9-14(11-4-2-5-11)26-16-22-10-24(23-16)13-7-3-6-12(8-13)17(18,19)20/h3,6-8,10-11,14H,2,4-5,9H2,1H3,(H,21,25).
What are the key properties of 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 384.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-methyl-3-[[1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 70350607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).