(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide

C16H16N4OS — CID 51958568

IUPAC(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1nnc2ccccn12
InChIInChI=1S/C16H16N4OS/c1-12(22-11-13-7-3-2-4-8-13)15(21)17-16-19-18-14-9-5-6-10-20(14)16/h2-10,12H,11H2,1H3,(H,17,19,21)/t12-/m0/s1
InChIKeyPFWHBXUSGZIPHO-LBPRGKRZSA-N
MW312.40 g/mol
LogP2.99
Rot. Bonds5

About (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide

(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide (PubChem CID 51958568) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
PubChem CID51958568
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1nnc2ccccn12
InChIInChI=1S/C16H16N4OS/c1-12(22-11-13-7-3-2-4-8-13)15(21)17-16-19-18-14-9-5-6-10-20(14)16/h2-10,12H,11H2,1H3,(H,17,19,21)/t12-/m0/s1
InChIKeyPFWHBXUSGZIPHO-LBPRGKRZSA-N
XLogP2.99
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)hexanamide
CID 53204403
3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 38999513
2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide
CID 55777652
N-[3-methyl-1-oxo-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylamino)butan-2-yl]furan-2-carboxamide
CID 51079271
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 133244520
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
1-[(1S)-2-methylsulfanyl-1-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)urea
CID 95773517
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
4-(methylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butanamide;dihydrochloride
CID 119856894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide (CID 51958568) is (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1nnc2ccccn12.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide?
The InChIKey is PFWHBXUSGZIPHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-12(22-11-13-7-3-2-4-8-13)15(21)17-16-19-18-14-9-5-6-10-20(14)16/h2-10,12H,11H2,1H3,(H,17,19,21)/t12-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide?
(2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide has a molecular weight of 312.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide is sourced from PubChem (CID 51958568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).