5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde

C11H9N3O — CID 105451996

IUPAC5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde
SMILESCc1cccc(-c2cnnc(C=O)n2)c1
InChIInChI=1S/C11H9N3O/c1-8-3-2-4-9(5-8)10-6-12-14-11(7-15)13-10/h2-7H,1H3
InChIKeyKKWIYDUGOUOLIA-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.66
Rot. Bonds2

About 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde

5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde (PubChem CID 105451996) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde.

Molecular Properties

Compound Name5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde
PubChem CID105451996
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde
SMILESCc1cccc(-c2cnnc(C=O)n2)c1
InChIInChI=1S/C11H9N3O/c1-8-3-2-4-9(5-8)10-6-12-14-11(7-15)13-10/h2-7H,1H3
InChIKeyKKWIYDUGOUOLIA-UHFFFAOYSA-N
XLogP1.66
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde
CID 105468347
5-chloro-3-(3-methylphenyl)pyridazine
CID 117106953
4,6-bis(3-methylphenyl)pyrimidin-2-amine
CID 75360131
1-methyl-2-(3-methylphenyl)imidazole-4-carbaldehyde
CID 84669489
5-methyl-4-(3-methylphenyl)-1H-imidazole-2-carbaldehyde
CID 105452812
methane;4-(3-methylphenyl)benzaldehyde
CID 143253676
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
4-(3-methylphenyl)thiadiazole
CID 59767702
2,6-bis(3-methylphenyl)-4-(trifluoromethyl)pyridine
CID 163288516
methane;5-methyl-3-(3-methylphenyl)-1,2-oxazole
CID 161177844
ethane;4-(3-methylphenyl)-2,6-diphenylpyrimidine
CID 144569166
2-(3-methylphenyl)-1,3,4-oxadiazole
CID 22937238

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde?
The IUPAC name of 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde (CID 105451996) is 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde.
What is the SMILES notation for 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde?
The canonical SMILES for 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde is Cc1cccc(-c2cnnc(C=O)n2)c1.
What is the InChIKey of 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde?
The InChIKey is KKWIYDUGOUOLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-8-3-2-4-9(5-8)10-6-12-14-11(7-15)13-10/h2-7H,1H3.
What are the key properties of 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde?
5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde has a molecular weight of 199.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-1,2,4-triazine-3-carbaldehyde is sourced from PubChem (CID 105451996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).