[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C17H22Cl2N6O — CID 120995802

IUPAC[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H21ClN6O.ClH/c18-14-3-1-2-4-16(14)24-12-15(20-21-24)17(25)23-8-5-13(11-23)22-9-6-19-7-10-22;/h1-4,12-13,19H,5-11H2;1H
InChIKeyKDCXUHPKINSUIA-UHFFFAOYSA-N
MW397.31 g/mol
LogP1.46
Rot. Bonds3

About [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120995802) has the molecular formula C17H22Cl2N6O and a molecular weight of 397.31 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120995802
Molecular FormulaC17H22Cl2N6O
Molecular Weight397.31 g/mol
Exact Mass396.12
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C17H21ClN6O.ClH/c18-14-3-1-2-4-16(14)24-12-15(20-21-24)17(25)23-8-5-13(11-23)22-9-6-19-7-10-22;/h1-4,12-13,19H,5-11H2;1H
InChIKeyKDCXUHPKINSUIA-UHFFFAOYSA-N
XLogP1.46
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-piperazin-1-ylpyrrolidin-1-yl)-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 120998025
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-chlorophenyl)triazol-4-yl]methanone;hydrochloride
CID 120816567
[1-(2-chlorophenyl)triazol-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 95157090
(1-phenylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996125
(2-chloro-5-phenylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997706
1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968070
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 84596516
[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997379
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171
(1-cyclopentylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997672

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120995802) is [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is KDCXUHPKINSUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O.ClH/c18-14-3-1-2-4-16(14)24-12-15(20-21-24)17(25)23-8-5-13(11-23)22-9-6-19-7-10-22;/h1-4,12-13,19H,5-11H2;1H.
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 397.31 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120995802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).