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

C11H13N5O2 — CID 61316651

IUPAC2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCc2ccccn2)n1
InChIInChI=1S/C11H13N5O2/c12-11-14-8-16(15-11)7-10(17)18-6-4-9-3-1-2-5-13-9/h1-3,5,8H,4,6-7H2,(H2,12,15)
InChIKeyWKVKYRFTEJMEER-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.04
Rot. Bonds5

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

2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61316651) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61316651
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCc2ccccn2)n1
InChIInChI=1S/C11H13N5O2/c12-11-14-8-16(15-11)7-10(17)18-6-4-9-3-1-2-5-13-9/h1-3,5,8H,4,6-7H2,(H2,12,15)
InChIKeyWKVKYRFTEJMEER-UHFFFAOYSA-N
XLogP0.04
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61316651) is 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCCc2ccccn2)n1.
What is the InChIKey of 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is WKVKYRFTEJMEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-11-14-8-16(15-11)7-10(17)18-6-4-9-3-1-2-5-13-9/h1-3,5,8H,4,6-7H2,(H2,12,15).
What are the key properties of 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 247.26 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61316651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).