ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate

C21H15F3N4O2 — CID 143398129

IUPACethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H15F3N4O2/c1-2-30-20(29)18-17(10-13-6-8-14(12-25)9-7-13)26-19(28-27-18)15-4-3-5-16(11-15)21(22,23)24/h3-9,11H,2,10H2,1H3
InChIKeyRFAWEBKLIQGZOR-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.20
Rot. Bonds5

About ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate

ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (PubChem CID 143398129) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
PubChem CID143398129
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Nameethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H15F3N4O2/c1-2-30-20(29)18-17(10-13-6-8-14(12-25)9-7-13)26-19(28-27-18)15-4-3-5-16(11-15)21(22,23)24/h3-9,11H,2,10H2,1H3
InChIKeyRFAWEBKLIQGZOR-UHFFFAOYSA-N
XLogP4.20
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate (CID 143398129) is ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2cccc(C(F)(F)F)c2)nc1Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
The InChIKey is RFAWEBKLIQGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-2-30-20(29)18-17(10-13-6-8-14(12-25)9-7-13)26-19(28-27-18)15-4-3-5-16(11-15)21(22,23)24/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate?
ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-cyanophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 143398129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).