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

C25H30Cl3N5O3S — CID 89350331

IUPAC7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
SMILESCS(=O)(=O)c1cccc(-c2nnc3n2CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3=O)c1.Cl.Cl
InChIInChI=1S/C25H28ClN5O3S.2ClH/c1-35(33,34)21-7-2-4-17(14-21)22-28-29-23-24(32)30(12-13-31(22)23)20-8-10-25(16-27,11-9-20)18-5-3-6-19(26)15-18;;/h2-7,14-15,20H,8-13,16,27H2,1H3;2*1H
InChIKeyWEDQEALCIYOJNL-UHFFFAOYSA-N
MW586.97 g/mol
LogP4.14
Rot. Bonds5

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

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride (PubChem CID 89350331) has the molecular formula C25H30Cl3N5O3S and a molecular weight of 586.97 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-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-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
PubChem CID89350331
Molecular FormulaC25H30Cl3N5O3S
Molecular Weight586.97 g/mol
Exact Mass585.11
IUPAC Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
SMILESCS(=O)(=O)c1cccc(-c2nnc3n2CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3=O)c1.Cl.Cl
InChIInChI=1S/C25H28ClN5O3S.2ClH/c1-35(33,34)21-7-2-4-17(14-21)22-28-29-23-24(32)30(12-13-31(22)23)20-8-10-25(16-27,11-9-20)18-5-3-6-19(26)15-18;;/h2-7,14-15,20H,8-13,16,27H2,1H3;2*1H
InChIKeyWEDQEALCIYOJNL-UHFFFAOYSA-N
XLogP4.14
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.97
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-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-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride (CID 89350331) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-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-(3-methylsulfonylphenyl)-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-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride is CS(=O)(=O)c1cccc(-c2nnc3n2CCN(C2CCC(CN)(c4cccc(Cl)c4)CC2)C3=O)c1.Cl.Cl.
What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
The InChIKey is WEDQEALCIYOJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S.2ClH/c1-35(33,34)21-7-2-4-17(14-21)22-28-29-23-24(32)30(12-13-31(22)23)20-8-10-25(16-27,11-9-20)18-5-3-6-19(26)15-18;;/h2-7,14-15,20H,8-13,16,27H2,1H3;2*1H.
What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride?
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride has a molecular weight of 586.97 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride is sourced from PubChem (CID 89350331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).