1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C12H14N6OS — CID 56743125

IUPAC1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCCc1ncc2c(n1)CN(C(=O)CSc1ncn[nH]1)C2
InChIInChI=1S/C12H14N6OS/c1-2-10-13-3-8-4-18(5-9(8)16-10)11(19)6-20-12-14-7-15-17-12/h3,7H,2,4-6H2,1H3,(H,14,15,17)
InChIKeyOEKRJWNMANWTMC-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.79
Rot. Bonds4

About 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 56743125) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID56743125
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCCc1ncc2c(n1)CN(C(=O)CSc1ncn[nH]1)C2
InChIInChI=1S/C12H14N6OS/c1-2-10-13-3-8-4-18(5-9(8)16-10)11(19)6-20-12-14-7-15-17-12/h3,7H,2,4-6H2,1H3,(H,14,15,17)
InChIKeyOEKRJWNMANWTMC-UHFFFAOYSA-N
XLogP0.79
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 56743125) is 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CCc1ncc2c(n1)CN(C(=O)CSc1ncn[nH]1)C2.
What is the InChIKey of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is OEKRJWNMANWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-2-10-13-3-8-4-18(5-9(8)16-10)11(19)6-20-12-14-7-15-17-12/h3,7H,2,4-6H2,1H3,(H,14,15,17).
What are the key properties of 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 290.35 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 56743125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).