7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C25H31ClN6O2 — CID 16813291

IUPAC7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H31ClN6O2/c26-19-9-11-21(12-10-19)31-17-18-32-22(27-28-24(32)25(31)34)7-4-8-23(33)30-15-13-29(14-16-30)20-5-2-1-3-6-20/h9-12,17-18,20H,1-8,13-16H2
InChIKeyURWIONBAQBNPSA-UHFFFAOYSA-N
MW483.02 g/mol
LogP3.33
Rot. Bonds6

About 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 16813291) has the molecular formula C25H31ClN6O2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID16813291
Molecular FormulaC25H31ClN6O2
Molecular Weight483.02 g/mol
Exact Mass482.22
IUPAC Name7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C25H31ClN6O2/c26-19-9-11-21(12-10-19)31-17-18-32-22(27-28-24(32)25(31)34)7-4-8-23(33)30-15-13-29(14-16-30)20-5-2-1-3-6-20/h9-12,17-18,20H,1-8,13-16H2
InChIKeyURWIONBAQBNPSA-UHFFFAOYSA-N
XLogP3.33
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 16813291) is 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is URWIONBAQBNPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2/c26-19-9-11-21(12-10-19)31-17-18-32-22(27-28-24(32)25(31)34)7-4-8-23(33)30-15-13-29(14-16-30)20-5-2-1-3-6-20/h9-12,17-18,20H,1-8,13-16H2.
What are the key properties of 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 483.02 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-[4-(4-cyclohexylpiperazin-1-yl)-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 16813291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).