6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione

C8H12N4O2 — CID 70559132

IUPAC6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(CN2CCCC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O2/c13-7-6(10-11-8(14)9-7)5-12-3-1-2-4-12/h1-5H2,(H2,9,11,13,14)
InChIKeyJWBKDBZFPZREMW-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.95
Rot. Bonds2

About 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione

6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 70559132) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID70559132
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(CN2CCCC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O2/c13-7-6(10-11-8(14)9-7)5-12-3-1-2-4-12/h1-5H2,(H2,9,11,13,14)
InChIKeyJWBKDBZFPZREMW-UHFFFAOYSA-N
XLogP-0.95
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione (CID 70559132) is 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(CN2CCCC2)c(=O)[nH]1.
What is the InChIKey of 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is JWBKDBZFPZREMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c13-7-6(10-11-8(14)9-7)5-12-3-1-2-4-12/h1-5H2,(H2,9,11,13,14).
What are the key properties of 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione?
6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 196.21 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-1-ylmethyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 70559132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).