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

C14H14ClF3N4OS — CID 8937518

IUPAC(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H14ClF3N4OS/c1-8(11(23)19-7-9-5-3-4-6-10(9)15)24-13-21-20-12(22(13)2)14(16,17)18/h3-6,8H,7H2,1-2H3,(H,19,23)/t8-/m0/s1
InChIKeyOXDPIDFXKCYYKE-QMMMGPOBSA-N
MW378.81 g/mol
LogP3.28
Rot. Bonds5

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

(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8937518) has the molecular formula C14H14ClF3N4OS and a molecular weight of 378.81 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8937518
Molecular FormulaC14H14ClF3N4OS
Molecular Weight378.81 g/mol
Exact Mass378.05
IUPAC Name(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C14H14ClF3N4OS/c1-8(11(23)19-7-9-5-3-4-6-10(9)15)24-13-21-20-12(22(13)2)14(16,17)18/h3-6,8H,7H2,1-2H3,(H,19,23)/t8-/m0/s1
InChIKeyOXDPIDFXKCYYKE-QMMMGPOBSA-N
XLogP3.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 40707237
N-[(4-methylphenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17441704
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942115
N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 51234017
(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
N-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977579
(2R)-N-(2-ethoxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937546
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 29440459
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 97064370
N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17404002

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8937518) is (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is OXDPIDFXKCYYKE-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClF3N4OS/c1-8(11(23)19-7-9-5-3-4-6-10(9)15)24-13-21-20-12(22(13)2)14(16,17)18/h3-6,8H,7H2,1-2H3,(H,19,23)/t8-/m0/s1.
What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 378.81 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8937518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).