N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine

C19H17F6N5O — CID 169153861

IUPACN-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESFC(F)(F)Oc1cc(C(F)(F)F)ccc1-c1nnc(NC2CCCCC2)n2cncc12
InChIInChI=1S/C19H17F6N5O/c20-18(21,22)11-6-7-13(15(8-11)31-19(23,24)25)16-14-9-26-10-30(14)17(29-28-16)27-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,27,29)
InChIKeyMYBBKGMTPMEITI-UHFFFAOYSA-N
MW445.37 g/mol
LogP5.45
Rot. Bonds4

About N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine

N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine (PubChem CID 169153861) has the molecular formula C19H17F6N5O and a molecular weight of 445.37 g/mol. Its IUPAC name is N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine
PubChem CID169153861
Molecular FormulaC19H17F6N5O
Molecular Weight445.37 g/mol
Exact Mass445.13
IUPAC NameN-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESFC(F)(F)Oc1cc(C(F)(F)F)ccc1-c1nnc(NC2CCCCC2)n2cncc12
InChIInChI=1S/C19H17F6N5O/c20-18(21,22)11-6-7-13(15(8-11)31-19(23,24)25)16-14-9-26-10-30(14)17(29-28-16)27-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,27,29)
InChIKeyMYBBKGMTPMEITI-UHFFFAOYSA-N
XLogP5.45
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The IUPAC name of N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine (CID 169153861) is N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine.
What is the SMILES notation for N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The canonical SMILES for N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine is FC(F)(F)Oc1cc(C(F)(F)F)ccc1-c1nnc(NC2CCCCC2)n2cncc12.
What is the InChIKey of N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The InChIKey is MYBBKGMTPMEITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N5O/c20-18(21,22)11-6-7-13(15(8-11)31-19(23,24)25)16-14-9-26-10-30(14)17(29-28-16)27-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,27,29).
What are the key properties of N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine?
N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine has a molecular weight of 445.37 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 169153861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).