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

C10H11N5O2 — CID 61315502

IUPACpyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2ccncc2)n1
InChIInChI=1S/C10H11N5O2/c11-10-13-7-15(14-10)5-9(16)17-6-8-1-3-12-4-2-8/h1-4,7H,5-6H2,(H2,11,14)
InChIKeyXQXMTYWLRKSPKD-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.00
Rot. Bonds4

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

pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61315502) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61315502
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Namepyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCc2ccncc2)n1
InChIInChI=1S/C10H11N5O2/c11-10-13-7-15(14-10)5-9(16)17-6-8-1-3-12-4-2-8/h1-4,7H,5-6H2,(H2,11,14)
InChIKeyXQXMTYWLRKSPKD-UHFFFAOYSA-N
XLogP-0.00
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61315502) is pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCc2ccncc2)n1.
What is the InChIKey of pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is XQXMTYWLRKSPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c11-10-13-7-15(14-10)5-9(16)17-6-8-1-3-12-4-2-8/h1-4,7H,5-6H2,(H2,11,14).
What are the key properties of pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 233.23 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61315502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).