(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

C20H20F2N4OS — CID 8522199

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H20F2N4OS/c1-13(19(27)25(2)12-14-7-6-8-15(21)11-14)28-20-24-23-18(26(20)3)16-9-4-5-10-17(16)22/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyQLEGCDLWNVOWHH-ZDUSSCGKSA-N
MW402.47 g/mol
LogP3.90
Rot. Bonds6

About (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide

(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (PubChem CID 8522199) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
PubChem CID8522199
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
SMILESC[C@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H20F2N4OS/c1-13(19(27)25(2)12-14-7-6-8-15(21)11-14)28-20-24-23-18(26(20)3)16-9-4-5-10-17(16)22/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyQLEGCDLWNVOWHH-ZDUSSCGKSA-N
XLogP3.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43028353
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8528703
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
(2R)-2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylpropanamide
CID 7769800
N-[(3-fluorophenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46674867
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 7690578
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8522942
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 17400374
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 46814482
(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8522099
2-[[4-(2,4-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 55866549

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide (CID 8522199) is (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is C[C@H](Sc1nnc(-c2ccccc2F)n1C)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
The InChIKey is QLEGCDLWNVOWHH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-13(19(27)25(2)12-14-7-6-8-15(21)11-14)28-20-24-23-18(26(20)3)16-9-4-5-10-17(16)22/h4-11,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide?
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide has a molecular weight of 402.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide is sourced from PubChem (CID 8522199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).