benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate

C12H10IN3O2 — CID 126639292

IUPACbenzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
SMILESCc1nnc(I)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C12H10IN3O2/c1-8-10(14-12(13)16-15-8)11(17)18-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMETHIYBUUUKSTF-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.14
Rot. Bonds3

About benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate

benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate (PubChem CID 126639292) has the molecular formula C12H10IN3O2 and a molecular weight of 355.14 g/mol. Its IUPAC name is benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
PubChem CID126639292
Molecular FormulaC12H10IN3O2
Molecular Weight355.14 g/mol
Exact Mass354.98
IUPAC Namebenzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
SMILESCc1nnc(I)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C12H10IN3O2/c1-8-10(14-12(13)16-15-8)11(17)18-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyMETHIYBUUUKSTF-UHFFFAOYSA-N
XLogP2.14
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 4,5-bis(ethenyl)-6-methylpyridazine-3-carboxylate
CID 134553199
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
CID 86747625
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
benzyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 126672044
benzyl 2-methyl-5-(4-methylphenyl)-1,3-oxazole-4-carboxylate
CID 139762946
benzyl 1-(2-hydroxyethyl)-5-methyltriazole-4-carboxylate
CID 103114564
benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
CID 146489593

Frequently Asked Questions

What is the IUPAC name of benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate?
The IUPAC name of benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate (CID 126639292) is benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate.
What is the SMILES notation for benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate?
The canonical SMILES for benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate is Cc1nnc(I)nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate?
The InChIKey is METHIYBUUUKSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O2/c1-8-10(14-12(13)16-15-8)11(17)18-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate?
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate has a molecular weight of 355.14 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate is sourced from PubChem (CID 126639292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).