3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde

C8H7N5O — CID 59591241

IUPAC3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde
SMILESCc1cn(-c2ncc(C=O)nn2)cn1
InChIInChI=1S/C8H7N5O/c1-6-3-13(5-10-6)8-9-2-7(4-14)11-12-8/h2-5H,1H3
InChIKeyVPNSMDMAKFKLJT-UHFFFAOYSA-N
MW189.18 g/mol
LogP0.18
Rot. Bonds2

About 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde

3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde (PubChem CID 59591241) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde
PubChem CID59591241
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde
SMILESCc1cn(-c2ncc(C=O)nn2)cn1
InChIInChI=1S/C8H7N5O/c1-6-3-13(5-10-6)8-9-2-7(4-14)11-12-8/h2-5H,1H3
InChIKeyVPNSMDMAKFKLJT-UHFFFAOYSA-N
XLogP0.18
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-imidazole-5-carbaldehyde
CID 573592
1-Methyl-1H-imidazole-4-carbaldehyde
CID 573419
5-(Tetrazol-1-yl)pyrazine-2-carbaldehyde
CID 123383614
1,2,4-Triazine-5-carbaldehyde
CID 82418994
3-Chloro-1,2,4-triazine-6-carbaldehyde
CID 21698415
1-(Pyrazin-2-yl)-1H-imidazole-4-carbaldehyde
CID 22735183
1,2,4-Triazine-6-carbaldehyde
CID 23130211
Imidazo[1,2-b][1,2,4]triazine-6-carbaldehyde
CID 58764268
3-Methyl-2-tritioimidazole-4-carbaldehyde
CID 59037607
5-(4-Methyl-1h-imidazol-1-yl)-2-pyrazinecarboxaldehyde
CID 59591297
3-Methyl-8-methylamino-[1,2,4]triazolo[4,3-a]pyrazine-6-carbaldehyde
CID 86719152
2-(Dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde
CID 87448689

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde?
The IUPAC name of 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde (CID 59591241) is 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde is Cc1cn(-c2ncc(C=O)nn2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde?
The InChIKey is VPNSMDMAKFKLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O/c1-6-3-13(5-10-6)8-9-2-7(4-14)11-12-8/h2-5H,1H3.
What are the key properties of 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde?
3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde has a molecular weight of 189.18 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-1,2,4-triazine-6-carbaldehyde is sourced from PubChem (CID 59591241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).