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

C14H18ClN5O3 — CID 120589383

IUPACmethyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1nc(NC(=O)C(C)(N)c2ccccc2)n[nH]1.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-14(15,9-6-4-3-5-7-9)12(21)17-13-16-10(18-19-13)8-11(20)22-2;/h3-7H,8,15H2,1-2H3,(H2,16,17,18,19,21);1H
InChIKeyPGDWMELHWNZIIT-UHFFFAOYSA-N
MW339.78 g/mol
LogP0.75
Rot. Bonds5

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

methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride (PubChem CID 120589383) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
PubChem CID120589383
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Namemethyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1nc(NC(=O)C(C)(N)c2ccccc2)n[nH]1.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-14(15,9-6-4-3-5-7-9)12(21)17-13-16-10(18-19-13)8-11(20)22-2;/h3-7H,8,15H2,1-2H3,(H2,16,17,18,19,21);1H
InChIKeyPGDWMELHWNZIIT-UHFFFAOYSA-N
XLogP0.75
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride (CID 120589383) is methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride is COC(=O)Cc1nc(NC(=O)C(C)(N)c2ccccc2)n[nH]1.Cl.
What is the InChIKey of methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
The InChIKey is PGDWMELHWNZIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.ClH/c1-14(15,9-6-4-3-5-7-9)12(21)17-13-16-10(18-19-13)8-11(20)22-2;/h3-7H,8,15H2,1-2H3,(H2,16,17,18,19,21);1H.
What are the key properties of methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride?
methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-amino-2-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate;hydrochloride is sourced from PubChem (CID 120589383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).