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

C19H23ClF3N5 — CID 70296823

IUPAC[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C19H23ClF3N5/c20-14-3-1-2-13(10-14)18(12-24)6-4-15(5-7-18)27-8-9-28-16(11-27)25-26-17(28)19(21,22)23/h1-3,10,15H,4-9,11-12,24H2
InChIKeyRYNLQLYPXPWTEN-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.61
Rot. Bonds3

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

[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine (PubChem CID 70296823) has the molecular formula C19H23ClF3N5 and a molecular weight of 413.88 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
PubChem CID70296823
Molecular FormulaC19H23ClF3N5
Molecular Weight413.88 g/mol
Exact Mass413.16
IUPAC Name[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1
InChIInChI=1S/C19H23ClF3N5/c20-14-3-1-2-13(10-14)18(12-24)6-4-15(5-7-18)27-8-9-28-16(11-27)25-26-17(28)19(21,22)23/h1-3,10,15H,4-9,11-12,24H2
InChIKeyRYNLQLYPXPWTEN-UHFFFAOYSA-N
XLogP3.61
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,5S)-5-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8H)-yl)-2-(2,4,5-trifluorophenyl)cyclohexanamine
CID 11538992
(1S,2R,5R)-5-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-(2,4,5-trifluorophenyl)cyclohexanamine
CID 44431317
7-[4-(Aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 70295927
[(1S,2R,5S)-5-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-ium-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]azanium
CID 24916943
cis-(R)-2-(2,5-difluorophenyl)-1-(4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)cyclohexyl)ethanamine
CID 53317579
3-[(2-chlorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586442
(1S,2R,5R)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 11509977
(1S,2R,5S)-2-(2,5-difluorophenyl)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexan-1-amine
CID 11647016
(1R,6S)-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
CID 11718961
(1S,6R)-3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
CID 16049154
6-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
CID 46893587
(1S,5S)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 57530996

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine (CID 70296823) is [1-(3-chlorophenyl)-4-[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-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine is NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3C(F)(F)F)C2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
The InChIKey is RYNLQLYPXPWTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5/c20-14-3-1-2-13(10-14)18(12-24)6-4-15(5-7-18)27-8-9-28-16(11-27)25-26-17(28)19(21,22)23/h1-3,10,15H,4-9,11-12,24H2.
What are the key properties of [1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine?
[1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine has a molecular weight of 413.88 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methanamine is sourced from PubChem (CID 70296823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).