methyl 5-(4-aminotriazol-2-yl)pentanoate

C8H14N4O2 — CID 165479429

IUPACmethyl 5-(4-aminotriazol-2-yl)pentanoate
SMILESCOC(=O)CCCCn1ncc(N)n1
InChIInChI=1S/C8H14N4O2/c1-14-8(13)4-2-3-5-12-10-6-7(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyIATCEYKTJAGLTC-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.20
Rot. Bonds5

About methyl 5-(4-aminotriazol-2-yl)pentanoate

methyl 5-(4-aminotriazol-2-yl)pentanoate (PubChem CID 165479429) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is methyl 5-(4-aminotriazol-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-aminotriazol-2-yl)pentanoate
PubChem CID165479429
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Namemethyl 5-(4-aminotriazol-2-yl)pentanoate
SMILESCOC(=O)CCCCn1ncc(N)n1
InChIInChI=1S/C8H14N4O2/c1-14-8(13)4-2-3-5-12-10-6-7(9)11-12/h6H,2-5H2,1H3,(H2,9,11)
InChIKeyIATCEYKTJAGLTC-UHFFFAOYSA-N
XLogP0.20
TPSA83.03 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 ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-aminotriazol-2-yl)pentanoate?
The IUPAC name of methyl 5-(4-aminotriazol-2-yl)pentanoate (CID 165479429) is methyl 5-(4-aminotriazol-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(4-aminotriazol-2-yl)pentanoate?
The canonical SMILES for methyl 5-(4-aminotriazol-2-yl)pentanoate is COC(=O)CCCCn1ncc(N)n1.
What is the InChIKey of methyl 5-(4-aminotriazol-2-yl)pentanoate?
The InChIKey is IATCEYKTJAGLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-14-8(13)4-2-3-5-12-10-6-7(9)11-12/h6H,2-5H2,1H3,(H2,9,11).
What are the key properties of methyl 5-(4-aminotriazol-2-yl)pentanoate?
methyl 5-(4-aminotriazol-2-yl)pentanoate has a molecular weight of 198.23 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-aminotriazol-2-yl)pentanoate is sourced from PubChem (CID 165479429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).