[(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine

C20H26F3N5 — CID 162584771

IUPAC[(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
SMILESCc1cccc([C@]2(CN)CCCC(N3CCn4c(nnc4C(F)(F)F)C3)C2)c1
InChIInChI=1S/C20H26F3N5/c1-14-4-2-5-15(10-14)19(13-24)7-3-6-16(11-19)27-8-9-28-17(12-27)25-26-18(28)20(21,22)23/h2,4-5,10,16H,3,6-9,11-13,24H2,1H3/t16?,19-/m1/s1
InChIKeyGLAJSTGEFZFRGS-LRTDYKAYSA-N
MW393.46 g/mol
LogP3.26
Rot. Bonds3

About [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine

[(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine (PubChem CID 162584771) has the molecular formula C20H26F3N5 and a molecular weight of 393.46 g/mol. Its IUPAC name is [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
PubChem CID162584771
Molecular FormulaC20H26F3N5
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name[(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
SMILESCc1cccc([C@]2(CN)CCCC(N3CCn4c(nnc4C(F)(F)F)C3)C2)c1
InChIInChI=1S/C20H26F3N5/c1-14-4-2-5-15(10-14)19(13-24)7-3-6-16(11-19)27-8-9-28-17(12-27)25-26-18(28)20(21,22)23/h2,4-5,10,16H,3,6-9,11-13,24H2,1H3/t16?,19-/m1/s1
InChIKeyGLAJSTGEFZFRGS-LRTDYKAYSA-N
XLogP3.26
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
The IUPAC name of [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine (CID 162584771) is [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine.
What is the SMILES notation for [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
The canonical SMILES for [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine is Cc1cccc([C@]2(CN)CCCC(N3CCn4c(nnc4C(F)(F)F)C3)C2)c1.
What is the InChIKey of [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
The InChIKey is GLAJSTGEFZFRGS-LRTDYKAYSA-N. The full InChI is InChI=1S/C20H26F3N5/c1-14-4-2-5-15(10-14)19(13-24)7-3-6-16(11-19)27-8-9-28-17(12-27)25-26-18(28)20(21,22)23/h2,4-5,10,16H,3,6-9,11-13,24H2,1H3/t16?,19-/m1/s1.
What are the key properties of [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
[(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine has a molecular weight of 393.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methylphenyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine is sourced from PubChem (CID 162584771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).