[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C20H20ClFN5O+ — CID 9360325

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CC[NH+](Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H19ClFN5O/c21-18-2-1-3-19(22)17(18)12-25-8-10-26(11-9-25)20(28)15-4-6-16(7-5-15)27-14-23-13-24-27/h1-7,13-14H,8-12H2/p+1
InChIKeyCVRUBLHVCMIWSR-UHFFFAOYSA-O
MW400.87 g/mol
LogP1.60
Rot. Bonds4

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 9360325) has the molecular formula C20H20ClFN5O+ and a molecular weight of 400.87 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID9360325
Molecular FormulaC20H20ClFN5O+
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CC[NH+](Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C20H19ClFN5O/c21-18-2-1-3-19(22)17(18)12-25-8-10-26(11-9-25)20(28)15-4-6-16(7-5-15)27-14-23-13-24-27/h1-7,13-14H,8-12H2/p+1
InChIKeyCVRUBLHVCMIWSR-UHFFFAOYSA-O
XLogP1.60
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360326
1-[(2-chloro-6-fluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6943088
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
(4-hydroxy-4-propylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154802849
[4-[2-aminoethyl(methyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;dihydrochloride
CID 23285102
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8921894
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7317075
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46511091
[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 26781797
[4-[methyl(2-pyridin-3-ylethyl)amino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 23285087

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 9360325) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)cc1)N1CC[NH+](Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is CVRUBLHVCMIWSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClFN5O/c21-18-2-1-3-19(22)17(18)12-25-8-10-26(11-9-25)20(28)15-4-6-16(7-5-15)27-14-23-13-24-27/h1-7,13-14H,8-12H2/p+1.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 400.87 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 9360325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).