trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol

C19H17F6N5O — CID 176769670

IUPACtrans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c2cncn12
InChIInChI=1S/C19H17F6N5O/c20-18(21,22)10-5-6-11(12(7-10)19(23,24)25)16-14-8-26-9-30(14)17(29-28-16)27-13-3-1-2-4-15(13)31/h5-9,13,15,31H,1-4H2,(H,27,29)/t13-,15-/m0/s1
InChIKeySXJCRCFFRYDLPB-ZFWWWQNUSA-N
MW445.37 g/mol
LogP4.54
Rot. Bonds3

About trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol (PubChem CID 176769670) has the molecular formula C19H17F6N5O and a molecular weight of 445.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
PubChem CID176769670
Molecular FormulaC19H17F6N5O
Molecular Weight445.37 g/mol
Exact Mass445.13
IUPAC Nametrans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c2cncn12
InChIInChI=1S/C19H17F6N5O/c20-18(21,22)10-5-6-11(12(7-10)19(23,24)25)16-14-8-26-9-30(14)17(29-28-16)27-13-3-1-2-4-15(13)31/h5-9,13,15,31H,1-4H2,(H,27,29)/t13-,15-/m0/s1
InChIKeySXJCRCFFRYDLPB-ZFWWWQNUSA-N
XLogP4.54
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol (CID 176769670) is trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c2cncn12.
What is the InChIKey of trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is SXJCRCFFRYDLPB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H17F6N5O/c20-18(21,22)10-5-6-11(12(7-10)19(23,24)25)16-14-8-26-9-30(14)17(29-28-16)27-13-3-1-2-4-15(13)31/h5-9,13,15,31H,1-4H2,(H,27,29)/t13-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 445.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[1-[2,4-bis(trifluoromethyl)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176769670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).