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

C18H13F6N5O — CID 88984525

IUPAC6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2cccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(N)n1
InChIInChI=1S/C18H13F6N5O/c19-17(20,21)11-4-9(5-12(7-11)18(22,23)24)8-30-13-3-1-2-10(6-13)14-15(25)27-16(26)29-28-14/h1-7H,8H2,(H4,25,26,27,29)
InChIKeyWGUJULQNJDWVMU-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.32
Rot. Bonds4

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

6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 88984525) has the molecular formula C18H13F6N5O and a molecular weight of 429.32 g/mol. Its IUPAC name is 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID88984525
Molecular FormulaC18H13F6N5O
Molecular Weight429.32 g/mol
Exact Mass429.10
IUPAC Name6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine
SMILESNc1nnc(-c2cccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(N)n1
InChIInChI=1S/C18H13F6N5O/c19-17(20,21)11-4-9(5-12(7-11)18(22,23)24)8-30-13-3-1-2-10(6-13)14-15(25)27-16(26)29-28-14/h1-7H,8H2,(H4,25,26,27,29)
InChIKeyWGUJULQNJDWVMU-UHFFFAOYSA-N
XLogP4.32
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine (CID 88984525) is 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine is Nc1nnc(-c2cccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)c(N)n1.
What is the InChIKey of 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is WGUJULQNJDWVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N5O/c19-17(20,21)11-4-9(5-12(7-11)18(22,23)24)8-30-13-3-1-2-10(6-13)14-15(25)27-16(26)29-28-14/h1-7H,8H2,(H4,25,26,27,29).
What are the key properties of 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine?
6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 429.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 88984525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).