methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride

C6H11ClN4O2 — CID 53444576

IUPACmethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride
SMILESCOC(=O)CCc1nc(N)n[nH]1.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-12-5(11)3-2-4-8-6(7)10-9-4;/h2-3H2,1H3,(H3,7,8,9,10);1H
InChIKeyFUPWBCLISZIHLC-UHFFFAOYSA-N
MW206.63 g/mol
LogP-0.09
Rot. Bonds3

About methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride

methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride (PubChem CID 53444576) has the molecular formula C6H11ClN4O2 and a molecular weight of 206.63 g/mol. Its IUPAC name is methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride
PubChem CID53444576
Molecular FormulaC6H11ClN4O2
Molecular Weight206.63 g/mol
Exact Mass206.06
IUPAC Namemethyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride
SMILESCOC(=O)CCc1nc(N)n[nH]1.Cl
InChIInChI=1S/C6H10N4O2.ClH/c1-12-5(11)3-2-4-8-6(7)10-9-4;/h2-3H2,1H3,(H3,7,8,9,10);1H
InChIKeyFUPWBCLISZIHLC-UHFFFAOYSA-N
XLogP-0.09
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-amino-4H-1,2,4-triazol-3-yl)propanoic acid
CID 25248730
ethyl (5-amino-1H-1,2,4-triazol-3-yl)acetate
CID 2048020
methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
CID 50989155
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate hydrochloride
CID 137943343
lithium(1+) 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoate
CID 155822257
ethyl 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 57708873
3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
CID 83817642
3-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 172605828
5-Chloro-1H-1,2,4-triazole-3-propanoic acid
CID 51000313
methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate
CID 51138333
methyl 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoate
CID 52897320
methyl 3-(3-bromo-1H-1,2,4-triazol-5-yl)propanoate
CID 52897321

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride (CID 53444576) is methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride is COC(=O)CCc1nc(N)n[nH]1.Cl.
What is the InChIKey of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride?
The InChIKey is FUPWBCLISZIHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2.ClH/c1-12-5(11)3-2-4-8-6(7)10-9-4;/h2-3H2,1H3,(H3,7,8,9,10);1H.
What are the key properties of methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride?
methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride has a molecular weight of 206.63 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoate;hydrochloride is sourced from PubChem (CID 53444576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).