7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H13N5O2 — CID 66282722

IUPAC7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCc1cc(N)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C14H13N5O2/c1-2-3-9-6-10(15)4-5-11(9)21-13-7-12-17-18-14(20)19(12)8-16-13/h2,4-8H,1,3,15H2,(H,18,20)
InChIKeyNDLGKKFEOHJHAA-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.52
Rot. Bonds4

About 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282722) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282722
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESC=CCc1cc(N)ccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C14H13N5O2/c1-2-3-9-6-10(15)4-5-11(9)21-13-7-12-17-18-14(20)19(12)8-16-13/h2,4-8H,1,3,15H2,(H,18,20)
InChIKeyNDLGKKFEOHJHAA-UHFFFAOYSA-N
XLogP1.52
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282722) is 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is C=CCc1cc(N)ccc1Oc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is NDLGKKFEOHJHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-2-3-9-6-10(15)4-5-11(9)21-13-7-12-17-18-14(20)19(12)8-16-13/h2,4-8H,1,3,15H2,(H,18,20).
What are the key properties of 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 283.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-2-prop-2-enylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).