N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

C20H21ClFN6O+ — CID 8704085

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C20H20ClFN6O/c21-15-1-6-19(28-14-23-13-24-28)18(11-15)25-20(29)12-26-7-9-27(10-8-26)17-4-2-16(22)3-5-17/h1-6,11,13-14H,7-10,12H2,(H,25,29)/p+1
InChIKeyDDVVJMNQOFMHHR-UHFFFAOYSA-O
MW415.88 g/mol
LogP1.40
Rot. Bonds5

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8704085) has the molecular formula C20H21ClFN6O+ and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8704085
Molecular FormulaC20H21ClFN6O+
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C20H20ClFN6O/c21-15-1-6-19(28-14-23-13-24-28)18(11-15)25-20(29)12-26-7-9-27(10-8-26)17-4-2-16(22)3-5-17/h1-6,11,13-14H,7-10,12H2,(H,25,29)/p+1
InChIKeyDDVVJMNQOFMHHR-UHFFFAOYSA-O
XLogP1.40
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546863
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
N-(3,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958471
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2172531
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354398
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[(4-fluorophenyl)-phenylmethyl]amino]acetamide
CID 60537022

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 8704085) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is DDVVJMNQOFMHHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClFN6O/c21-15-1-6-19(28-14-23-13-24-28)18(11-15)25-20(29)12-26-7-9-27(10-8-26)17-4-2-16(22)3-5-17/h1-6,11,13-14H,7-10,12H2,(H,25,29)/p+1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 415.88 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8704085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).