6-isocyano-2-methyl-1,2,4-triazine-3,5-dione

C5H4N4O2 — CID 177289062

IUPAC6-isocyano-2-methyl-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(C)c(=O)[nH]c1=O
InChIInChI=1S/C5H4N4O2/c1-6-3-4(10)7-5(11)9(2)8-3/h2H3,(H,7,10,11)
InChIKeyYKZAPTLSDLJIJH-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.98
Rot. Bonds

About 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione

6-isocyano-2-methyl-1,2,4-triazine-3,5-dione (PubChem CID 177289062) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-isocyano-2-methyl-1,2,4-triazine-3,5-dione
PubChem CID177289062
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name6-isocyano-2-methyl-1,2,4-triazine-3,5-dione
SMILES[C-]#[N+]c1nn(C)c(=O)[nH]c1=O
InChIInChI=1S/C5H4N4O2/c1-6-3-4(10)7-5(11)9(2)8-3/h2H3,(H,7,10,11)
InChIKeyYKZAPTLSDLJIJH-UHFFFAOYSA-N
XLogP-0.98
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-Amino-2-methyl-1,2,4-triazine-3,5-dione
CID 23262799
6-Amino-2,4-dimethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
CID 43646859
2-Alumanyl-6-amino-4-methyl-1,2,4-triazine-3,5-dione
CID 164165450
6-Amino-2-propan-2-yl-1,2,4-triazine-3,5-dione
CID 164765848
6-Amino-2-ethyl-1,2,4-triazine-3,5-dione
CID 167062699
1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 172235964
6-(Dimethylamino)-2-methyl-1,2,4-triazine-3,5-dione
CID 853581
6-amino-4-methyl-2H-1,2,4-triazine-3,5-dione
CID 23262800
2-Methyl-6-(methylamino)-1,2,4-triazine-3,5-dione
CID 23262841
2-Acetyl-6-(methylamino)-1,2,4-triazine-3,5-dione
CID 23262884
2-Acetyl-6-(dimethylamino)-1,2,4-triazine-3,5-dione
CID 23272640
2,4-Dimethyl-6-(methylamino)-1,2,4-triazine-3,5-dione
CID 43410469

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione (CID 177289062) is 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione is [C-]#[N+]c1nn(C)c(=O)[nH]c1=O.
What is the InChIKey of 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is YKZAPTLSDLJIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c1-6-3-4(10)7-5(11)9(2)8-3/h2H3,(H,7,10,11).
What are the key properties of 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione?
6-isocyano-2-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 152.11 g/mol, XLogP of -0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 177289062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).