1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

C17H23Cl3N6 — CID 120968070

IUPAC1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCl.Clc1cccc(-n2cc(CN3CCC(N4CCNCC4)C3)nn2)c1Cl
InChIInChI=1S/C17H22Cl2N6.ClH/c18-15-2-1-3-16(17(15)19)25-11-13(21-22-25)10-23-7-4-14(12-23)24-8-5-20-6-9-24;/h1-3,11,14,20H,4-10,12H2;1H
InChIKeyMNBCASQKIZUSDR-UHFFFAOYSA-N
MW417.77 g/mol
LogP2.48
Rot. Bonds4

About 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride

1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (PubChem CID 120968070) has the molecular formula C17H23Cl3N6 and a molecular weight of 417.77 g/mol. Its IUPAC name is 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
PubChem CID120968070
Molecular FormulaC17H23Cl3N6
Molecular Weight417.77 g/mol
Exact Mass416.10
IUPAC Name1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCl.Clc1cccc(-n2cc(CN3CCC(N4CCNCC4)C3)nn2)c1Cl
InChIInChI=1S/C17H22Cl2N6.ClH/c18-15-2-1-3-16(17(15)19)25-11-13(21-22-25)10-23-7-4-14(12-23)24-8-5-20-6-9-24;/h1-3,11,14,20H,4-10,12H2;1H
InChIKeyMNBCASQKIZUSDR-UHFFFAOYSA-N
XLogP2.48
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine
CID 120968202
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908252
[1-(2-chlorophenyl)triazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995802
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[1-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968312
1-[1-[(1-benzylimidazol-2-yl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968227
1-[1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968413
2-chloro-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 79037923
1-[1-[(1-benzylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967671
2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide;hydrochloride
CID 120967926
1-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967906
2-chloro-N-[3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenyl]benzamide
CID 120967927

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The IUPAC name of 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride (CID 120968070) is 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The canonical SMILES for 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is Cl.Clc1cccc(-n2cc(CN3CCC(N4CCNCC4)C3)nn2)c1Cl.
What is the InChIKey of 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The InChIKey is MNBCASQKIZUSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6.ClH/c18-15-2-1-3-16(17(15)19)25-11-13(21-22-25)10-23-7-4-14(12-23)24-8-5-20-6-9-24;/h1-3,11,14,20H,4-10,12H2;1H.
What are the key properties of 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride has a molecular weight of 417.77 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride is sourced from PubChem (CID 120968070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).