(2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

C17H19N5OS — CID 2622659

IUPAC(2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C17H19N5OS/c1-12(24-17-20-19-15-6-4-5-11-22(15)17)16(23)18-13-7-9-14(10-8-13)21(2)3/h4-12H,1-3H3,(H,18,23)/t12-/m1/s1
InChIKeyGSQLHZRGHKBRHK-GFCCVEGCSA-N
MW341.44 g/mol
LogP2.91
Rot. Bonds5

About (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

(2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (PubChem CID 2622659) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
PubChem CID2622659
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name(2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C17H19N5OS/c1-12(24-17-20-19-15-6-4-5-11-22(15)17)16(23)18-13-7-9-14(10-8-13)21(2)3/h4-12H,1-3H3,(H,18,23)/t12-/m1/s1
InChIKeyGSQLHZRGHKBRHK-GFCCVEGCSA-N
XLogP2.91
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 2474766
(2S)-N-naphthalen-1-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558347
(2S)-N-cyclopropyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373317
N-(2-phenylsulfanylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 51110576
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 42897188
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
N-(3-chloro-2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46629612
2-(1-benzylimidazol-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42883944
N-(2-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46629614
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25409442
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 51209777
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (CID 2622659) is (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The InChIKey is GSQLHZRGHKBRHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12(24-17-20-19-15-6-4-5-11-22(15)17)16(23)18-13-7-9-14(10-8-13)21(2)3/h4-12H,1-3H3,(H,18,23)/t12-/m1/s1.
What are the key properties of (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
(2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide has a molecular weight of 341.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(dimethylamino)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is sourced from PubChem (CID 2622659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).