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

C14H21Cl2N5O — CID 119855008

IUPAC3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)C(CN)c1ccccc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)12(8-15)11-6-4-3-5-7-11;;/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,20);2*1H
InChIKeySMCUODIVGDHZNK-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.50
Rot. Bonds6

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

3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride (PubChem CID 119855008) has the molecular formula C14H21Cl2N5O and a molecular weight of 346.26 g/mol. Its IUPAC name is 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
PubChem CID119855008
Molecular FormulaC14H21Cl2N5O
Molecular Weight346.26 g/mol
Exact Mass345.11
IUPAC Name3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)C(CN)c1ccccc1.Cl.Cl
InChIInChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)12(8-15)11-6-4-3-5-7-11;;/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,20);2*1H
InChIKeySMCUODIVGDHZNK-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride (CID 119855008) is 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride is CCn1cnnc1CNC(=O)C(CN)c1ccccc1.Cl.Cl.
What is the InChIKey of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride?
The InChIKey is SMCUODIVGDHZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O.2ClH/c1-2-19-10-17-18-13(19)9-16-14(20)12(8-15)11-6-4-3-5-7-11;;/h3-7,10,12H,2,8-9,15H2,1H3,(H,16,20);2*1H.
What are the key properties of 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride?
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119855008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).