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

C24H27Cl3FN5O — CID 89350383

IUPAC7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
SMILESCl.Cl.NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C24H25ClFN5O.2ClH/c25-18-3-1-2-17(14-18)24(15-27)10-8-20(9-11-24)30-12-13-31-21(28-29-22(31)23(30)32)16-4-6-19(26)7-5-16;;/h1-7,14,20H,8-13,15,27H2;2*1H
InChIKeyZFYFPXQULJQGNR-UHFFFAOYSA-N
MW526.87 g/mol
LogP4.88
Rot. Bonds4

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

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride (PubChem CID 89350383) has the molecular formula C24H27Cl3FN5O and a molecular weight of 526.87 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
PubChem CID89350383
Molecular FormulaC24H27Cl3FN5O
Molecular Weight526.87 g/mol
Exact Mass525.13
IUPAC Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
SMILESCl.Cl.NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C24H25ClFN5O.2ClH/c25-18-3-1-2-17(14-18)24(15-27)10-8-20(9-11-24)30-12-13-31-21(28-29-22(31)23(30)32)16-4-6-19(26)7-5-16;;/h1-7,14,20H,8-13,15,27H2;2*1H
InChIKeyZFYFPXQULJQGNR-UHFFFAOYSA-N
XLogP4.88
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.87
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
The IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride (CID 89350383) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
The canonical SMILES for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride is Cl.Cl.NCC1(c2cccc(Cl)c2)CCC(N2CCn3c(nnc3-c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
The InChIKey is ZFYFPXQULJQGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O.2ClH/c25-18-3-1-2-17(14-18)24(15-27)10-8-20(9-11-24)30-12-13-31-21(28-29-22(31)23(30)32)16-4-6-19(26)7-5-16;;/h1-7,14,20H,8-13,15,27H2;2*1H.
What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride has a molecular weight of 526.87 g/mol, XLogP of 4.88, 4 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]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride is sourced from PubChem (CID 89350383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).