1,7-dihydro-1,3,5-triazepine-2,4-dione

C4H5N3O2 — CID 91086635

IUPAC1,7-dihydro-1,3,5-triazepine-2,4-dione
SMILESO=C1N=CCNC(=O)N1
InChIInChI=1S/C4H5N3O2/c8-3-5-1-2-6-4(9)7-3/h1H,2H2,(H2,6,7,8,9)
InChIKeyPTGPJXSCBNAHKD-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.51
Rot. Bonds

About 1,7-dihydro-1,3,5-triazepine-2,4-dione

1,7-dihydro-1,3,5-triazepine-2,4-dione (PubChem CID 91086635) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 1,7-dihydro-1,3,5-triazepine-2,4-dione.

Molecular Properties

Compound Name1,7-dihydro-1,3,5-triazepine-2,4-dione
PubChem CID91086635
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name1,7-dihydro-1,3,5-triazepine-2,4-dione
SMILESO=C1N=CCNC(=O)N1
InChIInChI=1S/C4H5N3O2/c8-3-5-1-2-6-4(9)7-3/h1H,2H2,(H2,6,7,8,9)
InChIKeyPTGPJXSCBNAHKD-UHFFFAOYSA-N
XLogP-0.51
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7-dihydro-1,3,5-triazepine-2,4-dione?
The IUPAC name of 1,7-dihydro-1,3,5-triazepine-2,4-dione (CID 91086635) is 1,7-dihydro-1,3,5-triazepine-2,4-dione.
What is the SMILES notation for 1,7-dihydro-1,3,5-triazepine-2,4-dione?
The canonical SMILES for 1,7-dihydro-1,3,5-triazepine-2,4-dione is O=C1N=CCNC(=O)N1.
What is the InChIKey of 1,7-dihydro-1,3,5-triazepine-2,4-dione?
The InChIKey is PTGPJXSCBNAHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c8-3-5-1-2-6-4(9)7-3/h1H,2H2,(H2,6,7,8,9).
What are the key properties of 1,7-dihydro-1,3,5-triazepine-2,4-dione?
1,7-dihydro-1,3,5-triazepine-2,4-dione has a molecular weight of 127.10 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydro-1,3,5-triazepine-2,4-dione is sourced from PubChem (CID 91086635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).