2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H21N5O2S — CID 51210197

IUPAC2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H21N5O2S/c1-12(14(17)22)24-16-19-18-15(20-7-9-23-10-8-20)21(16)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,17,22)
InChIKeyZWSULTHYHKNILD-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.13
Rot. Bonds6

About 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 51210197) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID51210197
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H21N5O2S/c1-12(14(17)22)24-16-19-18-15(20-7-9-23-10-8-20)21(16)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,17,22)
InChIKeyZWSULTHYHKNILD-UHFFFAOYSA-N
XLogP1.13
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17418205
(2S)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9304183
N-(benzylcarbamoyl)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500288
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 74637383
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 46827176
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 46827429
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 24558469
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 27780344
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41112977
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24622860
(2S)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
CID 9378622

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 51210197) is 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ZWSULTHYHKNILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-12(14(17)22)24-16-19-18-15(20-7-9-23-10-8-20)21(16)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,17,22).
What are the key properties of 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 347.44 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 51210197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).