(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

C13H17N5O — CID 61164027

IUPAC(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
SMILESCn1cnnc1CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17N5O/c1-18-9-16-17-12(18)8-15-13(19)11(14)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,15,19)/t11-/m0/s1
InChIKeyNWLBHVBCHIBFIH-NSHDSACASA-N
MW259.31 g/mol
LogP0.00
Rot. Bonds5

About (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide (PubChem CID 61164027) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
PubChem CID61164027
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
SMILESCn1cnnc1CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H17N5O/c1-18-9-16-17-12(18)8-15-13(19)11(14)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,15,19)/t11-/m0/s1
InChIKeyNWLBHVBCHIBFIH-NSHDSACASA-N
XLogP0.00
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
(2S)-2-amino-3-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 118772148
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
2-amino-N-[(2-methylpyrazol-3-yl)methyl]-3-phenylpropanamide;hydrochloride
CID 119291636
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
2-amino-2-(4-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 106151661
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 28994199
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056
(2R)-2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231146
2-amino-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 24706399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide (CID 61164027) is (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide is Cn1cnnc1CNC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
The InChIKey is NWLBHVBCHIBFIH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N5O/c1-18-9-16-17-12(18)8-15-13(19)11(14)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,14H2,1H3,(H,15,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide has a molecular weight of 259.31 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 61164027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).