pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C9H16N4O2 — CID 61308535

IUPACpentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H16N4O2/c1-2-3-4-5-15-8(14)6-13-7-11-9(10)12-13/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyXWYCXKMZEPICFR-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.59
Rot. Bonds6

About pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61308535) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61308535
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Namepentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H16N4O2/c1-2-3-4-5-15-8(14)6-13-7-11-9(10)12-13/h7H,2-6H2,1H3,(H2,10,12)
InChIKeyXWYCXKMZEPICFR-UHFFFAOYSA-N
XLogP0.59
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.59
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 pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61308535) is pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is XWYCXKMZEPICFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-2-3-4-5-15-8(14)6-13-7-11-9(10)12-13/h7H,2-6H2,1H3,(H2,10,12).
What are the key properties of pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61308535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).