methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride

C15H20ClN5O3 — CID 119735163

IUPACmethyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1nc(NC(=O)C(C)C(N)c2ccccc2)n[nH]1.Cl
InChIInChI=1S/C15H19N5O3.ClH/c1-9(13(16)10-6-4-3-5-7-10)14(22)18-15-17-11(19-20-15)8-12(21)23-2;/h3-7,9,13H,8,16H2,1-2H3,(H2,17,18,19,20,22);1H
InChIKeyLBPFGQDKUFBHOK-UHFFFAOYSA-N
MW353.81 g/mol
LogP1.22
Rot. Bonds6

About methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride

methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride (PubChem CID 119735163) has the molecular formula C15H20ClN5O3 and a molecular weight of 353.81 g/mol. Its IUPAC name is methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
PubChem CID119735163
Molecular FormulaC15H20ClN5O3
Molecular Weight353.81 g/mol
Exact Mass353.13
IUPAC Namemethyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1nc(NC(=O)C(C)C(N)c2ccccc2)n[nH]1.Cl
InChIInChI=1S/C15H19N5O3.ClH/c1-9(13(16)10-6-4-3-5-7-10)14(22)18-15-17-11(19-20-15)8-12(21)23-2;/h3-7,9,13H,8,16H2,1-2H3,(H2,17,18,19,20,22);1H
InChIKeyLBPFGQDKUFBHOK-UHFFFAOYSA-N
XLogP1.22
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride (CID 119735163) is methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride is COC(=O)Cc1nc(NC(=O)C(C)C(N)c2ccccc2)n[nH]1.Cl.
What is the InChIKey of methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The InChIKey is LBPFGQDKUFBHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3.ClH/c1-9(13(16)10-6-4-3-5-7-10)14(22)18-15-17-11(19-20-15)8-12(21)23-2;/h3-7,9,13H,8,16H2,1-2H3,(H2,17,18,19,20,22);1H.
What are the key properties of methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride has a molecular weight of 353.81 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride is sourced from PubChem (CID 119735163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).