methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate

C8H14N4O2 — CID 115978304

IUPACmethyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cnnn1C
InChIInChI=1S/C8H14N4O2/c1-12-7(6-10-11-12)5-9-4-3-8(13)14-2/h6,9H,3-5H2,1-2H3
InChIKeyPWHGXEDAJWXSLN-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.53
Rot. Bonds5

About methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate

methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate (PubChem CID 115978304) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate
PubChem CID115978304
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Namemethyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cnnn1C
InChIInChI=1S/C8H14N4O2/c1-12-7(6-10-11-12)5-9-4-3-8(13)14-2/h6,9H,3-5H2,1-2H3
InChIKeyPWHGXEDAJWXSLN-UHFFFAOYSA-N
XLogP-0.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-[(3-methyltriazol-4-yl)methyl]butan-1-amine
CID 115682257
N-[(3-methyltriazol-4-yl)methyl]pentan-1-amine
CID 115682072
N,N-dimethyl-2-[(3-methyltriazol-4-yl)methylamino]acetamide
CID 115682148
N-[(3-methyltriazol-4-yl)methyl]decan-1-amine
CID 115690037
1-[(3-methyltriazol-4-yl)methylamino]pentan-3-ol
CID 115703082
2-(4-methoxyphenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682028
4-ethoxy-N-[(3-methyltriazol-4-yl)methyl]butan-1-amine
CID 115682364
methyl 3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]propanoate
CID 64829565
methyl 3-(pyrimidin-5-ylmethylamino)propanoate
CID 62758953
N-[(3-methyltriazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 115682543
2-but-3-enoxy-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115770560
N-[(3-methyltriazol-4-yl)methyl]-2-pyrazol-1-ylethanamine
CID 115682458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate (CID 115978304) is methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate is COC(=O)CCNCc1cnnn1C.
What is the InChIKey of methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate?
The InChIKey is PWHGXEDAJWXSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-12-7(6-10-11-12)5-9-4-3-8(13)14-2/h6,9H,3-5H2,1-2H3.
What are the key properties of methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate?
methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate has a molecular weight of 198.23 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyltriazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 115978304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).