(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H23N5OS — CID 2547752

IUPAC(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1cccc(CC)c1-n1c(S[C@@H](C)C(N)=O)nnc1-c1cccnc1
InChIInChI=1S/C20H23N5OS/c1-4-14-8-6-9-15(5-2)17(14)25-19(16-10-7-11-22-12-16)23-24-20(25)27-13(3)18(21)26/h6-13H,4-5H2,1-3H3,(H2,21,26)/t13-/m0/s1
InChIKeyUTXCHVUAYCBYKZ-ZDUSSCGKSA-N
MW381.51 g/mol
LogP3.42
Rot. Bonds7

About (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2547752) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2547752
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1cccc(CC)c1-n1c(S[C@@H](C)C(N)=O)nnc1-c1cccnc1
InChIInChI=1S/C20H23N5OS/c1-4-14-8-6-9-15(5-2)17(14)25-19(16-10-7-11-22-12-16)23-24-20(25)27-13(3)18(21)26/h6-13H,4-5H2,1-3H3,(H2,21,26)/t13-/m0/s1
InChIKeyUTXCHVUAYCBYKZ-ZDUSSCGKSA-N
XLogP3.42
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-(3-acetylphenyl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2547704
4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7564354
(2S)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2549657
2-[1-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 46821373
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4576102
1-(azepan-1-yl)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2596345
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 16526636
4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410288
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 16526635
2-[1-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 60602222
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2547752) is (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1cccc(CC)c1-n1c(S[C@@H](C)C(N)=O)nnc1-c1cccnc1.
What is the InChIKey of (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UTXCHVUAYCBYKZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-14-8-6-9-15(5-2)17(14)25-19(16-10-7-11-22-12-16)23-24-20(25)27-13(3)18(21)26/h6-13H,4-5H2,1-3H3,(H2,21,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 381.51 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2547752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).