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

C19H21ClF3N5O — CID 70296560

IUPAC7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3nc(C(F)(F)F)nc3C2=O)CC1
InChIInChI=1S/C19H21ClF3N5O/c20-13-3-1-2-12(10-13)18(11-24)6-4-14(5-7-18)27-8-9-28-15(16(27)29)25-17(26-28)19(21,22)23/h1-3,10,14H,4-9,11,24H2
InChIKeyVPFRDKQKYRJBQK-UHFFFAOYSA-N
MW427.86 g/mol
LogP3.25
Rot. Bonds3

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

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one (PubChem CID 70296560) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
PubChem CID70296560
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCn3nc(C(F)(F)F)nc3C2=O)CC1
InChIInChI=1S/C19H21ClF3N5O/c20-13-3-1-2-12(10-13)18(11-24)6-4-14(5-7-18)27-8-9-28-15(16(27)29)25-17(26-28)19(21,22)23/h1-3,10,14H,4-9,11,24H2
InChIKeyVPFRDKQKYRJBQK-UHFFFAOYSA-N
XLogP3.25
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
The IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one (CID 70296560) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one is NCC1(c2cccc(Cl)c2)CCC(N2CCn3nc(C(F)(F)F)nc3C2=O)CC1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
The InChIKey is VPFRDKQKYRJBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c20-13-3-1-2-12(10-13)18(11-24)6-4-14(5-7-18)27-8-9-28-15(16(27)29)25-17(26-28)19(21,22)23/h1-3,10,14H,4-9,11,24H2.
What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one?
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one has a molecular weight of 427.86 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one is sourced from PubChem (CID 70296560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).