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

C12H22N4O2 — CID 61309275

IUPACoctan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCCC(C)OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H22N4O2/c1-3-4-5-6-7-10(2)18-11(17)8-16-9-14-12(13)15-16/h9-10H,3-8H2,1-2H3,(H2,13,15)
InChIKeyJVPFMCPZBOOBPW-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.76
Rot. Bonds8

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

octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61309275) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameoctan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61309275
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nameoctan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCCC(C)OC(=O)Cn1cnc(N)n1
InChIInChI=1S/C12H22N4O2/c1-3-4-5-6-7-10(2)18-11(17)8-16-9-14-12(13)15-16/h9-10H,3-8H2,1-2H3,(H2,13,15)
InChIKeyJVPFMCPZBOOBPW-UHFFFAOYSA-N
XLogP1.76
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.76
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 octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61309275) is octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCCCCC(C)OC(=O)Cn1cnc(N)n1.
What is the InChIKey of octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is JVPFMCPZBOOBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-3-4-5-6-7-10(2)18-11(17)8-16-9-14-12(13)15-16/h9-10H,3-8H2,1-2H3,(H2,13,15).
What are the key properties of octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 254.33 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61309275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).