2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C8H8N6O — CID 136941305

IUPAC2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ncn[nH]2)nc2c1CNC2
InChIInChI=1S/C8H8N6O/c15-8-4-1-9-2-5(4)12-7(13-8)6-10-3-11-14-6/h3,9H,1-2H2,(H,10,11,14)(H,12,13,15)
InChIKeyAUCMSZYPQCEGEX-UHFFFAOYSA-N
MW204.19 g/mol
LogP-0.84
Rot. Bonds1

About 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941305) has the molecular formula C8H8N6O and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941305
Molecular FormulaC8H8N6O
Molecular Weight204.19 g/mol
Exact Mass204.08
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ncn[nH]2)nc2c1CNC2
InChIInChI=1S/C8H8N6O/c15-8-4-1-9-2-5(4)12-7(13-8)6-10-3-11-14-6/h3,9H,1-2H2,(H,10,11,14)(H,12,13,15)
InChIKeyAUCMSZYPQCEGEX-UHFFFAOYSA-N
XLogP-0.84
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941305) is 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ncn[nH]2)nc2c1CNC2.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is AUCMSZYPQCEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O/c15-8-4-1-9-2-5(4)12-7(13-8)6-10-3-11-14-6/h3,9H,1-2H2,(H,10,11,14)(H,12,13,15).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 204.19 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).