(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide

C17H21F3N4OS — CID 29440459

IUPAC(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@@H](C)Sc1nnc(C(F)(F)F)n1C)c1ccccc1
InChIInChI=1S/C17H21F3N4OS/c1-4-8-13(12-9-6-5-7-10-12)21-14(25)11(2)26-16-23-22-15(24(16)3)17(18,19)20/h5-7,9-11,13H,4,8H2,1-3H3,(H,21,25)/t11-,13-/m1/s1
InChIKeyBGYVHXJYYXLNAZ-DGCLKSJQSA-N
MW386.44 g/mol
LogP3.97
Rot. Bonds7

About (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide

(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (PubChem CID 29440459) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
PubChem CID29440459
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
SMILESCCC[C@@H](NC(=O)[C@@H](C)Sc1nnc(C(F)(F)F)n1C)c1ccccc1
InChIInChI=1S/C17H21F3N4OS/c1-4-8-13(12-9-6-5-7-10-12)21-14(25)11(2)26-16-23-22-15(24(16)3)17(18,19)20/h5-7,9-11,13H,4,8H2,1-3H3,(H,21,25)/t11-,13-/m1/s1
InChIKeyBGYVHXJYYXLNAZ-DGCLKSJQSA-N
XLogP3.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007171
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46661201
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 9457472
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 40751028
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
N-(1-phenylbutyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51183645
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9455725
(2R)-N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937546
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 55366326
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
The IUPAC name of (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide (CID 29440459) is (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide.
What is the SMILES notation for (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
The canonical SMILES for (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide is CCC[C@@H](NC(=O)[C@@H](C)Sc1nnc(C(F)(F)F)n1C)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
The InChIKey is BGYVHXJYYXLNAZ-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-4-8-13(12-9-6-5-7-10-12)21-14(25)11(2)26-16-23-22-15(24(16)3)17(18,19)20/h5-7,9-11,13H,4,8H2,1-3H3,(H,21,25)/t11-,13-/m1/s1.
What are the key properties of (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide?
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide has a molecular weight of 386.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide is sourced from PubChem (CID 29440459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).