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

C14H21Cl2N5O — CID 119855013

IUPAC(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)[C@@H](N)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)12(15)8-11-6-4-3-5-7-11;;/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,20);2*1H/t12-;;/m0../s1
InChIKeyAFMFCNXDTKNWLI-LTCKWSDVSA-N
MW346.26 g/mol
LogP1.33
Rot. Bonds6

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

(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119855013) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119855013
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC Name(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)[C@@H](N)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)12(15)8-11-6-4-3-5-7-11;;/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,20);2*1H/t12-;;/m0../s1
InChIKeyAFMFCNXDTKNWLI-LTCKWSDVSA-N
XLogP1.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 61164027
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
(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
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
3-(2-aminophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanamide;dihydrochloride
CID 120612519
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
(2R)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenyl-2-thiomorpholin-4-ylacetamide
CID 94821206
4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
CID 119855022
2-amino-N-[(3-methyl-2-pyridinyl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119869371
2-amino-N-[(2-methylpyrazol-3-yl)methyl]-3-phenylpropanamide;hydrochloride
CID 119291636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride (CID 119855013) is (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride is CCn1cnnc1CNC(=O)[C@@H](N)Cc1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is AFMFCNXDTKNWLI-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)12(15)8-11-6-4-3-5-7-11;;/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,20);2*1H/t12-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride?
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 1.33, 6 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]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119855013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).