6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one

C17H13F3N4O — CID 135510459

IUPAC6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nnc1Cc1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)12-7-4-8-13(10-12)21-16-22-15(25)14(23-24-16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,21,22,24,25)
InChIKeyAQBKBVVZLMBDLY-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.52
Rot. Bonds4

About 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one

6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 135510459) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID135510459
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nnc1Cc1ccccc1
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)12-7-4-8-13(10-12)21-16-22-15(25)14(23-24-16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,21,22,24,25)
InChIKeyAQBKBVVZLMBDLY-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (CID 135510459) is 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nnc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is AQBKBVVZLMBDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)12-7-4-8-13(10-12)21-16-22-15(25)14(23-24-16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,21,22,24,25).
What are the key properties of 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 346.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135510459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).