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

C19H20N4OS — CID 8787138

IUPAC(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1-c1ccccc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-15(18(24)22(2)13-16-9-5-3-6-10-16)25-19-21-20-14-23(19)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1
InChIKeyVHEJAZVPJQABCU-HNNXBMFYSA-N
MW352.46 g/mol
LogP3.41
Rot. Bonds6

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

(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8787138) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8787138
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1-c1ccccc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H20N4OS/c1-15(18(24)22(2)13-16-9-5-3-6-10-16)25-19-21-20-14-23(19)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1
InChIKeyVHEJAZVPJQABCU-HNNXBMFYSA-N
XLogP3.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-benzyl-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7262992
N-benzyl-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17402916
(2S)-N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 7690405
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-methylpropanamide
CID 78763589
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345012
N-benzyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764675
(2S)-N-benzyl-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylpropanamide
CID 8723235
(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8787157
(2S)-N-benzyl-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7646715
(2R)-N-benzyl-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877052
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345074

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8787138) is (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nncn1-c1ccccc1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VHEJAZVPJQABCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-15(18(24)22(2)13-16-9-5-3-6-10-16)25-19-21-20-14-23(19)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 352.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8787138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).