ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate

C19H20N4O2S — CID 52513239

IUPACethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-3-25-18(24)14(2)26-19-22-21-17(16-9-11-20-12-10-16)23(19)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyXYAWQSFWUDNVCK-AWEZNQCLSA-N
MW368.46 g/mol
LogP3.43
Rot. Bonds7

About ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate

ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 52513239) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID52513239
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Nameethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-3-25-18(24)14(2)26-19-22-21-17(16-9-11-20-12-10-16)23(19)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1
InChIKeyXYAWQSFWUDNVCK-AWEZNQCLSA-N
XLogP3.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 7988740
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 112785454
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 41118113
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 18278924
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-cyanophenyl)propanamide
CID 18270586
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462
N-benzyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43017997
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 56807150
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 42902980

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 52513239) is ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is XYAWQSFWUDNVCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-3-25-18(24)14(2)26-19-22-21-17(16-9-11-20-12-10-16)23(19)13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 368.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 52513239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).