5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine

C21H22ClN5O — CID 25450142

IUPAC5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine
SMILESClc1ccc(-c2cnnc(N3CCN(CCOc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H22ClN5O/c22-18-8-6-17(7-9-18)20-16-23-25-21(24-20)27-12-10-26(11-13-27)14-15-28-19-4-2-1-3-5-19/h1-9,16H,10-15H2
InChIKeyUKXBPRRJNZDLQY-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.39
Rot. Bonds6

About 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine

5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine (PubChem CID 25450142) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine
PubChem CID25450142
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine
SMILESClc1ccc(-c2cnnc(N3CCN(CCOc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H22ClN5O/c22-18-8-6-17(7-9-18)20-16-23-25-21(24-20)27-12-10-26(11-13-27)14-15-28-19-4-2-1-3-5-19/h1-9,16H,10-15H2
InChIKeyUKXBPRRJNZDLQY-UHFFFAOYSA-N
XLogP3.39
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine
CID 12962125
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807950
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-phenoxyethyl)piperazine
CID 39746922
5-[4-(2-phenoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-amine
CID 146040653
6-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 18133063
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 27917011
4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
CID 24733010
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
3-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propyl]quinoline
CID 24733909

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine?
The IUPAC name of 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine (CID 25450142) is 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine?
The canonical SMILES for 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine is Clc1ccc(-c2cnnc(N3CCN(CCOc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine?
The InChIKey is UKXBPRRJNZDLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-18-8-6-17(7-9-18)20-16-23-25-21(24-20)27-12-10-26(11-13-27)14-15-28-19-4-2-1-3-5-19/h1-9,16H,10-15H2.
What are the key properties of 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine?
5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine has a molecular weight of 395.89 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[4-(2-phenoxyethyl)piperazin-1-yl]-1,2,4-triazine is sourced from PubChem (CID 25450142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).