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

C15H21N5O — CID 106302587

IUPAC(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
SMILESCCn1cnnc1CNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C15H21N5O/c1-2-20-11-18-19-14(20)10-17-15(21)13(16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10,16H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyAFKXFUCLKMOFGR-ZDUSSCGKSA-N
MW287.37 g/mol
LogP0.87
Rot. Bonds7

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

(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide (PubChem CID 106302587) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
PubChem CID106302587
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
SMILESCCn1cnnc1CNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C15H21N5O/c1-2-20-11-18-19-14(20)10-17-15(21)13(16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10,16H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyAFKXFUCLKMOFGR-ZDUSSCGKSA-N
XLogP0.87
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide 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
(2S)-2-amino-3-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 118772148
1-(1,3-diphenylpropyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51122173
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride
CID 120612519
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 61164027
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpentanamide
CID 103813831
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669775
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide (CID 106302587) is (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide is CCn1cnnc1CNC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide?
The InChIKey is AFKXFUCLKMOFGR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5O/c1-2-20-11-18-19-14(20)10-17-15(21)13(16)9-8-12-6-4-3-5-7-12/h3-7,11,13H,2,8-10,16H2,1H3,(H,17,21)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide?
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide has a molecular weight of 287.37 g/mol, XLogP of 0.87, 7 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-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide is sourced from PubChem (CID 106302587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).