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

C19H18N4O2 — CID 6404629

IUPACethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C19H18N4O2/c1-2-25-19(24)16-18(20-13-14-9-5-3-6-10-14)21-17(23-22-16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,21,23)
InChIKeyALNHTMIMVNUJFH-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.33
Rot. Bonds6

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

ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate (PubChem CID 6404629) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
PubChem CID6404629
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Nameethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C19H18N4O2/c1-2-25-19(24)16-18(20-13-14-9-5-3-6-10-14)21-17(23-22-16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,21,23)
InChIKeyALNHTMIMVNUJFH-UHFFFAOYSA-N
XLogP3.33
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate (CID 6404629) is ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate?
The InChIKey is ALNHTMIMVNUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-2-25-19(24)16-18(20-13-14-9-5-3-6-10-14)21-17(23-22-16)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,20,21,23).
What are the key properties of ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate?
ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-3-phenyl-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 6404629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).