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

C11H20N4O2 — CID 61310048

IUPACheptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H20N4O2/c1-2-3-4-5-6-7-17-10(16)8-15-9-13-11(12)14-15/h9H,2-8H2,1H3,(H2,12,14)
InChIKeyNCARJUBCCOPVTN-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.37
Rot. Bonds8

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

heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61310048) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameheptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61310048
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Nameheptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESCCCCCCCOC(=O)Cn1cnc(N)n1
InChIInChI=1S/C11H20N4O2/c1-2-3-4-5-6-7-17-10(16)8-15-9-13-11(12)14-15/h9H,2-8H2,1H3,(H2,12,14)
InChIKeyNCARJUBCCOPVTN-UHFFFAOYSA-N
XLogP1.37
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.37
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 heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61310048) is heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is CCCCCCCOC(=O)Cn1cnc(N)n1.
What is the InChIKey of heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is NCARJUBCCOPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-2-3-4-5-6-7-17-10(16)8-15-9-13-11(12)14-15/h9H,2-8H2,1H3,(H2,12,14).
What are the key properties of heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 240.31 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61310048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).