2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione

C8H11N7O2 — CID 54884938

IUPAC2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCc2ncn[nH]2)c(=O)n(C)c1=O
InChIInChI=1S/C8H11N7O2/c1-14-7(16)6(13-15(2)8(14)17)9-3-5-10-4-11-12-5/h4H,3H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyVZHMAEGWPROLMZ-UHFFFAOYSA-N
MW237.22 g/mol
LogP-1.79
Rot. Bonds3

About 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione

2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione (PubChem CID 54884938) has the molecular formula C8H11N7O2 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione
PubChem CID54884938
Molecular FormulaC8H11N7O2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Name2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione
SMILESCn1nc(NCc2ncn[nH]2)c(=O)n(C)c1=O
InChIInChI=1S/C8H11N7O2/c1-14-7(16)6(13-15(2)8(14)17)9-3-5-10-4-11-12-5/h4H,3H2,1-2H3,(H,9,13)(H,10,11,12)
InChIKeyVZHMAEGWPROLMZ-UHFFFAOYSA-N
XLogP-1.79
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione (CID 54884938) is 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione is Cn1nc(NCc2ncn[nH]2)c(=O)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione?
The InChIKey is VZHMAEGWPROLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O2/c1-14-7(16)6(13-15(2)8(14)17)9-3-5-10-4-11-12-5/h4H,3H2,1-2H3,(H,9,13)(H,10,11,12).
What are the key properties of 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione?
2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione has a molecular weight of 237.22 g/mol, XLogP of -1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(1H-1,2,4-triazol-5-ylmethylamino)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 54884938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).