2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide

C13H17N5OS — CID 46305355

IUPAC2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
SMILESCSc1nnc(N)n1C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17N5OS/c1-9(18-12(14)16-17-13(18)20-2)11(19)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,16)(H,15,19)
InChIKeyRULFZMJQKBCPFP-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.46
Rot. Bonds5

About 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide (PubChem CID 46305355) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide.

Molecular Properties

Compound Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
PubChem CID46305355
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide
SMILESCSc1nnc(N)n1C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17N5OS/c1-9(18-12(14)16-17-13(18)20-2)11(19)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,16)(H,15,19)
InChIKeyRULFZMJQKBCPFP-UHFFFAOYSA-N
XLogP1.46
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(2-propan-2-ylphenyl)butanamide
CID 46305379
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
N-benzyl-2-methylpropanamide;methane
CID 160760567
(2S)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7989517
2-[3-amino-5-(2-phenylethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
CID 46305642
(2S)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide
CID 7863346
2,3-diamino-N-benzylbutanamide
CID 143155055
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-N-benzyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7042204
(2S,3R)-N-benzyl-3-hydrazinyl-2-hydroxybutanamide
CID 71428235

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide?
The IUPAC name of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide (CID 46305355) is 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide.
What is the SMILES notation for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide?
The canonical SMILES for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide is CSc1nnc(N)n1C(C)C(=O)NCc1ccccc1.
What is the InChIKey of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide?
The InChIKey is RULFZMJQKBCPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9(18-12(14)16-17-13(18)20-2)11(19)15-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,16)(H,15,19).
What are the key properties of 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide?
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide has a molecular weight of 291.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-benzylpropanamide is sourced from PubChem (CID 46305355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).