1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol

C22H26ClN5O — CID 20533526

IUPAC1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol
SMILESCc1nnc(C(O)CN2CCN(c3ccc(Cl)cc3)CC2)n1Cc1ccccc1
InChIInChI=1S/C22H26ClN5O/c1-17-24-25-22(28(17)15-18-5-3-2-4-6-18)21(29)16-26-11-13-27(14-12-26)20-9-7-19(23)8-10-20/h2-10,21,29H,11-16H2,1H3
InChIKeyGZCICLMCICCQOE-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.14
Rot. Bonds6

About 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol

1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol (PubChem CID 20533526) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol
PubChem CID20533526
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol
SMILESCc1nnc(C(O)CN2CCN(c3ccc(Cl)cc3)CC2)n1Cc1ccccc1
InChIInChI=1S/C22H26ClN5O/c1-17-24-25-22(28(17)15-18-5-3-2-4-6-18)21(29)16-26-11-13-27(14-12-26)20-9-7-19(23)8-10-20/h2-10,21,29H,11-16H2,1H3
InChIKeyGZCICLMCICCQOE-UHFFFAOYSA-N
XLogP3.14
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 21388286
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-pyridin-3-ylethanol
CID 3044996
4-[4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 110884687
(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
CID 92856413
(2R)-1-carbazol-9-yl-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 1109966
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282
4-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2,4-triazole
CID 58259865
1-[4-(4-chlorophenyl)piperazin-1-yl]but-3-en-2-ol
CID 90407356
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
CID 2838458
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 3583119
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenol
CID 36839442

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol (CID 20533526) is 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol is Cc1nnc(C(O)CN2CCN(c3ccc(Cl)cc3)CC2)n1Cc1ccccc1.
What is the InChIKey of 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol?
The InChIKey is GZCICLMCICCQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-17-24-25-22(28(17)15-18-5-3-2-4-6-18)21(29)16-26-11-13-27(14-12-26)20-9-7-19(23)8-10-20/h2-10,21,29H,11-16H2,1H3.
What are the key properties of 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol?
1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol has a molecular weight of 411.94 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 20533526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).