methyl triazine-4-carboxylate

C5H5N3O2 — CID 15152498

IUPACmethyl triazine-4-carboxylate
SMILESCOC(=O)c1ccnnn1
InChIInChI=1S/C5H5N3O2/c1-10-5(9)4-2-3-6-8-7-4/h2-3H,1H3
InChIKeyBYTPHJAFXFEZLP-UHFFFAOYSA-N
MW139.11 g/mol
LogP-0.34
Rot. Bonds1

About methyl triazine-4-carboxylate

methyl triazine-4-carboxylate (PubChem CID 15152498) has the molecular formula C5H5N3O2 and a molecular weight of 139.11 g/mol. Its IUPAC name is methyl triazine-4-carboxylate.

Molecular Properties

Compound Namemethyl triazine-4-carboxylate
PubChem CID15152498
Molecular FormulaC5H5N3O2
Molecular Weight139.11 g/mol
Exact Mass139.04
IUPAC Namemethyl triazine-4-carboxylate
SMILESCOC(=O)c1ccnnn1
InChIInChI=1S/C5H5N3O2/c1-10-5(9)4-2-3-6-8-7-4/h2-3H,1H3
InChIKeyBYTPHJAFXFEZLP-UHFFFAOYSA-N
XLogP-0.34
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1H-pyrazole-3-carboxylate
CID 565662
Methyl 1-amino-1H-pyrazole-5-carboxylate
CID 15152492
methyl 1H-pyrazole-5-carboxylate hydrochloride
CID 23294643
Ethyl 1-hydroxy-1H-pyrazole-3-carboxylate
CID 15194492
Triazine carboxylic
CID 18941882
Ethoxycarbonyltriazine
CID 129795457
Ethyl 5-methyltriazine-4-carboxylate
CID 171061874
Ethyl 1-fluoropyrazole-3-carboxylate
CID 90960636
Methyl 1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylate
CID 174854738
Methyl 1-amino-1H-pyrazole-3-carboxylate
CID 15152485
Ethyl 1-(trifluoromethylsulfanyl)pyrazole-3-carboxylate
CID 153930374
Methyl 1-(5-methoxycarbonyl-3,4-dihydropyrazol-2-yl)pyrazole-3-carboxylate
CID 12296174

Frequently Asked Questions

What is the IUPAC name of methyl triazine-4-carboxylate?
The IUPAC name of methyl triazine-4-carboxylate (CID 15152498) is methyl triazine-4-carboxylate.
What is the SMILES notation for methyl triazine-4-carboxylate?
The canonical SMILES for methyl triazine-4-carboxylate is COC(=O)c1ccnnn1.
What is the InChIKey of methyl triazine-4-carboxylate?
The InChIKey is BYTPHJAFXFEZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O2/c1-10-5(9)4-2-3-6-8-7-4/h2-3H,1H3.
What are the key properties of methyl triazine-4-carboxylate?
methyl triazine-4-carboxylate has a molecular weight of 139.11 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl triazine-4-carboxylate is sourced from PubChem (CID 15152498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).