7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one

C12H12N6O — CID 135897927

IUPAC7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one
SMILESO=c1nc(NCCc2ccccc2)c2n[nH]nc2[nH]1
InChIInChI=1S/C12H12N6O/c19-12-14-10(9-11(15-12)17-18-16-9)13-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,13,14,15,16,17,18,19)
InChIKeyWEKNAYBNKFLAQA-UHFFFAOYSA-N
MW256.27 g/mol
LogP0.70
Rot. Bonds4

About 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one

7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one (PubChem CID 135897927) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one
PubChem CID135897927
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one
SMILESO=c1nc(NCCc2ccccc2)c2n[nH]nc2[nH]1
InChIInChI=1S/C12H12N6O/c19-12-14-10(9-11(15-12)17-18-16-9)13-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,13,14,15,16,17,18,19)
InChIKeyWEKNAYBNKFLAQA-UHFFFAOYSA-N
XLogP0.70
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one?
The IUPAC name of 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one (CID 135897927) is 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one?
The canonical SMILES for 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one is O=c1nc(NCCc2ccccc2)c2n[nH]nc2[nH]1.
What is the InChIKey of 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one?
The InChIKey is WEKNAYBNKFLAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c19-12-14-10(9-11(15-12)17-18-16-9)13-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,13,14,15,16,17,18,19).
What are the key properties of 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one?
7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one has a molecular weight of 256.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethylamino)-2,4-dihydrotriazolo[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 135897927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).