(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide

C20H23N5OS — CID 8739893

IUPAC(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NCCc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C20H23N5OS/c1-3-25-18(17-10-12-21-13-11-17)23-24-20(25)27-15(2)19(26)22-14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyJEDIFWUWRQTJFD-HNNXBMFYSA-N
MW381.50 g/mol
LogP3.20
Rot. Bonds8

About (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide

(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 8739893) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID8739893
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC Name(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NCCc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C20H23N5OS/c1-3-25-18(17-10-12-21-13-11-17)23-24-20(25)27-15(2)19(26)22-14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyJEDIFWUWRQTJFD-HNNXBMFYSA-N
XLogP3.20
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 8739783
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 7625584
N-benzyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43017997
N'-[(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8952763
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739903
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2S)-N-(cyclohexylmethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7239979
(2R)-N-(2,6-dimethylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1432636
N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51235335
(2S)-N-(2-acetylphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739942
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 8739794
(2S)-N-(4-acetamidophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7625705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide (CID 8739893) is (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide is CCn1c(S[C@@H](C)C(=O)NCCc2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is JEDIFWUWRQTJFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-3-25-18(17-10-12-21-13-11-17)23-24-20(25)27-15(2)19(26)22-14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,22,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide?
(2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 8739893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).