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

C21H27ClF3N5 — CID 70293729

IUPAC[1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
SMILESCCC1c2nnc(C(F)(F)F)n2CCN1C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClF3N5/c1-2-17-18-27-28-19(21(23,24)25)30(18)11-10-29(17)16-6-8-20(13-26,9-7-16)14-4-3-5-15(22)12-14/h3-5,12,16-17H,2,6-11,13,26H2,1H3
InChIKeyFLVZPKHAGKVKGF-UHFFFAOYSA-N
MW441.93 g/mol
LogP4.56
Rot. Bonds4

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

[1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine (PubChem CID 70293729) has the molecular formula C21H27ClF3N5 and a molecular weight of 441.93 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
PubChem CID70293729
Molecular FormulaC21H27ClF3N5
Molecular Weight441.93 g/mol
Exact Mass441.19
IUPAC Name[1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
SMILESCCC1c2nnc(C(F)(F)F)n2CCN1C1CCC(CN)(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H27ClF3N5/c1-2-17-18-27-28-19(21(23,24)25)30(18)11-10-29(17)16-6-8-20(13-26,9-7-16)14-4-3-5-15(22)12-14/h3-5,12,16-17H,2,6-11,13,26H2,1H3
InChIKeyFLVZPKHAGKVKGF-UHFFFAOYSA-N
XLogP4.56
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
The IUPAC name of [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine (CID 70293729) is [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine.
What is the SMILES notation for [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
The canonical SMILES for [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine is CCC1c2nnc(C(F)(F)F)n2CCN1C1CCC(CN)(c2cccc(Cl)c2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
The InChIKey is FLVZPKHAGKVKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3N5/c1-2-17-18-27-28-19(21(23,24)25)30(18)11-10-29(17)16-6-8-20(13-26,9-7-16)14-4-3-5-15(22)12-14/h3-5,12,16-17H,2,6-11,13,26H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
[1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine has a molecular weight of 441.93 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine is sourced from PubChem (CID 70293729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).