6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine

C17H14F3N5O — CID 66864966

IUPAC6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c(N)n1
InChIInChI=1S/C17H14F3N5O/c18-17(19,20)12-6-4-10(5-7-12)9-26-13-3-1-2-11(8-13)14-15(21)23-16(22)25-24-14/h1-8H,9H2,(H4,21,22,23,25)
InChIKeyFLVITGBPWUDJRE-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.30
Rot. Bonds4

About 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine

6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 66864966) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID66864966
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c(N)n1
InChIInChI=1S/C17H14F3N5O/c18-17(19,20)12-6-4-10(5-7-12)9-26-13-3-1-2-11(8-13)14-15(21)23-16(22)25-24-14/h1-8H,9H2,(H4,21,22,23,25)
InChIKeyFLVITGBPWUDJRE-UHFFFAOYSA-N
XLogP3.30
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine (CID 66864966) is 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine is Nc1nnc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)c(N)n1.
What is the InChIKey of 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is FLVITGBPWUDJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c18-17(19,20)12-6-4-10(5-7-12)9-26-13-3-1-2-11(8-13)14-15(21)23-16(22)25-24-14/h1-8H,9H2,(H4,21,22,23,25).
What are the key properties of 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 361.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 66864966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).