ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate

C19H18N4O2 — CID 20851112

IUPACethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)nc1Nc1ccccc1C
InChIInChI=1S/C19H18N4O2/c1-3-25-19(24)16-18(20-15-12-8-7-9-13(15)2)21-17(23-22-16)14-10-5-4-6-11-14/h4-12H,3H2,1-2H3,(H,20,21,23)
InChIKeyXNXQCNSMBATARN-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.77
Rot. Bonds5

About ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate

ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate (PubChem CID 20851112) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate
PubChem CID20851112
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Nameethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)nc1Nc1ccccc1C
InChIInChI=1S/C19H18N4O2/c1-3-25-19(24)16-18(20-15-12-8-7-9-13(15)2)21-17(23-22-16)14-10-5-4-6-11-14/h4-12H,3H2,1-2H3,(H,20,21,23)
InChIKeyXNXQCNSMBATARN-UHFFFAOYSA-N
XLogP3.77
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(methylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 6404626
ethyl 3-phenyl-5-propyl-1,2,4-triazine-6-carboxylate
CID 86072474
ethyl 5-(2,5-difluoroanilino)-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228341
ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
CID 20554387
ethyl 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 19147874
ethyl 4-(2-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340158
ethyl 3-(2,4-dimethylanilino)quinoxaline-2-carboxylate
CID 50764997
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
ethyl 5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-phenyl-1,2,4-triazine-6-carboxylate
CID 6404624
ethyl 5-(3-chlorophenoxy)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 71228253
ethyl 3-(5-fluoro-2-methylanilino)quinoxaline-2-carboxylate
CID 50764877
ethyl 4-bromo-6-(4-methylanilino)-2-phenylpyrimidine-5-carboxylate
CID 101042049

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate (CID 20851112) is ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccccc2)nc1Nc1ccccc1C.
What is the InChIKey of ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate?
The InChIKey is XNXQCNSMBATARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-3-25-19(24)16-18(20-15-12-8-7-9-13(15)2)21-17(23-22-16)14-10-5-4-6-11-14/h4-12H,3H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate?
ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 20851112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).