1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone

C24H27Cl2N5O — CID 160658958

IUPAC1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESCCCCn1ncnc1-c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C24H27Cl2N5O/c1-2-3-11-31-24(27-17-28-31)18-7-9-19(10-8-18)29-12-14-30(15-13-29)23(32)16-20-21(25)5-4-6-22(20)26/h4-10,17H,2-3,11-16H2,1H3
InChIKeyRLKLYJXZDDNHID-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.94
Rot. Bonds7

About 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone

1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone (PubChem CID 160658958) has the molecular formula C24H27Cl2N5O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
PubChem CID160658958
Molecular FormulaC24H27Cl2N5O
Molecular Weight472.42 g/mol
Exact Mass471.16
IUPAC Name1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESCCCCn1ncnc1-c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1
InChIInChI=1S/C24H27Cl2N5O/c1-2-3-11-31-24(27-17-28-31)18-7-9-19(10-8-18)29-12-14-30(15-13-29)23(32)16-20-21(25)5-4-6-22(20)26/h4-10,17H,2-3,11-16H2,1H3
InChIKeyRLKLYJXZDDNHID-UHFFFAOYSA-N
XLogP4.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone with MolForge

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Related Compounds

4-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 133081671
2-(2,6-dichlorophenyl)-1-[4-[4-[1-[(4-methylphenyl)methyl]-4H-imidazo[4,5-d]pyrazol-5-yl]phenyl]piperazin-1-yl]ethanone
CID 137253385
2-(2,6-dichlorophenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917762
2-(2-chloro-6-fluorophenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 8779418
1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 86877503
2-(2,6-dichlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2669186
N-[3-[4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]phenyl]-2-oxopropyl]-N-methylacetamide
CID 161085892
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone
CID 60526232
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
4-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 25126504
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone (CID 160658958) is 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone is CCCCn1ncnc1-c1ccc(N2CCN(C(=O)Cc3c(Cl)cccc3Cl)CC2)cc1.
What is the InChIKey of 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is RLKLYJXZDDNHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O/c1-2-3-11-31-24(27-17-28-31)18-7-9-19(10-8-18)29-12-14-30(15-13-29)23(32)16-20-21(25)5-4-6-22(20)26/h4-10,17H,2-3,11-16H2,1H3.
What are the key properties of 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone?
1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 472.42 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-butyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 160658958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).