[1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone

C21H22ClN5O — CID 10572807

IUPAC[1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cn(CCN2CCN(c3ccccc3Cl)CC2)nn1
InChIInChI=1S/C21H22ClN5O/c22-18-8-4-5-9-20(18)26-13-10-25(11-14-26)12-15-27-16-19(23-24-27)21(28)17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyJKRWDSOZHWEIHJ-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.98
Rot. Bonds6

About [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone

[1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone (PubChem CID 10572807) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone
PubChem CID10572807
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name[1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cn(CCN2CCN(c3ccccc3Cl)CC2)nn1
InChIInChI=1S/C21H22ClN5O/c22-18-8-4-5-9-20(18)26-13-10-25(11-14-26)12-15-27-16-19(23-24-27)21(28)17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyJKRWDSOZHWEIHJ-UHFFFAOYSA-N
XLogP2.98
TPSA54.26 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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 142648062
[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]triazol-4-yl]-phenylmethanone
CID 10549490
methyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142648016
phenyl-[1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]triazol-4-yl]methanone
CID 11048500
phenyl-[1-[3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]propyl]triazol-4-yl]methanone
CID 10895264
phenyl-[1-(11-sulfanylundecyl)triazol-4-yl]methanone
CID 102165093
[1-(2-aminoethyl)triazol-4-yl]-(4-chlorophenyl)methanone
CID 116583092
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-[2-(2-chlorophenyl)sulfinylethyl]triazole-4-carboxylic acid
CID 61303329
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
3-[4-(2-chlorophenyl)piperazin-1-yl]propanimidamide
CID 43118133
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134499385

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone?
The IUPAC name of [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone (CID 10572807) is [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone?
The canonical SMILES for [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone is O=C(c1ccccc1)c1cn(CCN2CCN(c3ccccc3Cl)CC2)nn1.
What is the InChIKey of [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone?
The InChIKey is JKRWDSOZHWEIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-18-8-4-5-9-20(18)26-13-10-25(11-14-26)12-15-27-16-19(23-24-27)21(28)17-6-2-1-3-7-17/h1-9,16H,10-15H2.
What are the key properties of [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone?
[1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone has a molecular weight of 395.89 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]triazol-4-yl]-phenylmethanone is sourced from PubChem (CID 10572807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).