5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

C20H17N5O3 — CID 159010569

IUPAC5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(C(=O)Cc2ccccc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C20H17N5O3/c1-2-28-16-11-13(15(26)10-12-6-4-3-5-7-12)8-9-14(16)18-21-19-17(20(27)22-18)23-25-24-19/h3-9,11H,2,10H2,1H3,(H2,21,22,23,24,25,27)
InChIKeyJSKWOJLHUGEBOI-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.53
Rot. Bonds6

About 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (PubChem CID 159010569) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
PubChem CID159010569
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(C(=O)Cc2ccccc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C20H17N5O3/c1-2-28-16-11-13(15(26)10-12-6-4-3-5-7-12)8-9-14(16)18-21-19-17(20(27)22-18)23-25-24-19/h3-9,11H,2,10H2,1H3,(H2,21,22,23,24,25,27)
InChIKeyJSKWOJLHUGEBOI-UHFFFAOYSA-N
XLogP2.53
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (CID 159010569) is 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is CCOc1cc(C(=O)Cc2ccccc2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JSKWOJLHUGEBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-2-28-16-11-13(15(26)10-12-6-4-3-5-7-12)8-9-14(16)18-21-19-17(20(27)22-18)23-25-24-19/h3-9,11H,2,10H2,1H3,(H2,21,22,23,24,25,27).
What are the key properties of 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 375.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-4-(2-phenylacetyl)phenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 159010569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).