1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone

C12H10N6O2 — CID 539723

IUPAC1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
InChIInChI=1S/C12H10N6O2/c1-7(19)9-10(8-5-3-2-4-6-8)18(17-14-9)12-11(13)15-20-16-12/h2-6H,1H3,(H2,13,15)
InChIKeyPTKXATNODFCVHC-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.10
Rot. Bonds3

About 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone

1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone (PubChem CID 539723) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
PubChem CID539723
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
InChIInChI=1S/C12H10N6O2/c1-7(19)9-10(8-5-3-2-4-6-8)18(17-14-9)12-11(13)15-20-16-12/h2-6H,1H3,(H2,13,15)
InChIKeyPTKXATNODFCVHC-UHFFFAOYSA-N
XLogP1.10
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carboxylic acid
CID 685156
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyl-N-(propan-2-ylideneamino)triazole-4-carboxamide
CID 867443
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135870233
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 5113084
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
CID 135679772
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-pyridin-4-yltriazole-4-carboxylate
CID 4778086
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide
CID 6059356
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6897171
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-naphthalen-2-yltriazole-4-carboxylate
CID 17085444
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
CID 136861865

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone (CID 539723) is 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1.
What is the InChIKey of 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone?
The InChIKey is PTKXATNODFCVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c1-7(19)9-10(8-5-3-2-4-6-8)18(17-14-9)12-11(13)15-20-16-12/h2-6H,1H3,(H2,13,15).
What are the key properties of 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone?
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone has a molecular weight of 270.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone is sourced from PubChem (CID 539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).