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

C6H10ClN3O2 — CID 51051880

IUPACmethyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
SMILESCOC(=O)CCn1cncn1.Cl
InChIInChI=1S/C6H9N3O2.ClH/c1-11-6(10)2-3-9-5-7-4-8-9;/h4-5H,2-3H2,1H3;1H
InChIKeyBJFXOZOSYSUFGM-UHFFFAOYSA-N
MW191.62 g/mol
LogP0.26
Rot. Bonds3

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

methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride (PubChem CID 51051880) has the molecular formula C6H10ClN3O2 and a molecular weight of 191.62 g/mol. Its IUPAC name is methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
PubChem CID51051880
Molecular FormulaC6H10ClN3O2
Molecular Weight191.62 g/mol
Exact Mass191.05
IUPAC Namemethyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
SMILESCOC(=O)CCn1cncn1.Cl
InChIInChI=1S/C6H9N3O2.ClH/c1-11-6(10)2-3-9-5-7-4-8-9;/h4-5H,2-3H2,1H3;1H
InChIKeyBJFXOZOSYSUFGM-UHFFFAOYSA-N
XLogP0.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[3-(1,2,4-triazol-1-yl)propanoylamino]hexanoate
CID 43423421
methyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
CID 55005668
methyl 3-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
CID 54898636
N-[2-(2-methoxyethylamino)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 82994001
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 81483875
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454
3-(1,2,4-triazol-1-yl)propyl 3-oxobutanoate
CID 139677571
N-(4-hydroxy-1-methoxybutan-2-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103799249
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 43410218
methyl 2-[ethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]acetate
CID 55148837
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride?
The IUPAC name of methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride (CID 51051880) is methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride is COC(=O)CCn1cncn1.Cl.
What is the InChIKey of methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride?
The InChIKey is BJFXOZOSYSUFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.ClH/c1-11-6(10)2-3-9-5-7-4-8-9;/h4-5H,2-3H2,1H3;1H.
What are the key properties of methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride?
methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride has a molecular weight of 191.62 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride is sourced from PubChem (CID 51051880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).