2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride

C16H20Cl3N5 — CID 120908252

IUPAC2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
SMILESCl.Clc1cccc(-n2cc(CN3CCC4(CCNC4)C3)nn2)c1Cl
InChIInChI=1S/C16H19Cl2N5.ClH/c17-13-2-1-3-14(15(13)18)23-9-12(20-21-23)8-22-7-5-16(11-22)4-6-19-10-16;/h1-3,9,19H,4-8,10-11H2;1H
InChIKeyWGQYBUKZEWTAHD-UHFFFAOYSA-N
MW388.73 g/mol
LogP3.18
Rot. Bonds3

About 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride

2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride (PubChem CID 120908252) has the molecular formula C16H20Cl3N5 and a molecular weight of 388.73 g/mol. Its IUPAC name is 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
PubChem CID120908252
Molecular FormulaC16H20Cl3N5
Molecular Weight388.73 g/mol
Exact Mass387.08
IUPAC Name2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
SMILESCl.Clc1cccc(-n2cc(CN3CCC4(CCNC4)C3)nn2)c1Cl
InChIInChI=1S/C16H19Cl2N5.ClH/c17-13-2-1-3-14(15(13)18)23-9-12(20-21-23)8-22-7-5-16(11-22)4-6-19-10-16;/h1-3,9,19H,4-8,10-11H2;1H
InChIKeyWGQYBUKZEWTAHD-UHFFFAOYSA-N
XLogP3.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
The IUPAC name of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride (CID 120908252) is 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride.
What is the SMILES notation for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
The canonical SMILES for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride is Cl.Clc1cccc(-n2cc(CN3CCC4(CCNC4)C3)nn2)c1Cl.
What is the InChIKey of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
The InChIKey is WGQYBUKZEWTAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5.ClH/c17-13-2-1-3-14(15(13)18)23-9-12(20-21-23)8-22-7-5-16(11-22)4-6-19-10-16;/h1-3,9,19H,4-8,10-11H2;1H.
What are the key properties of 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride has a molecular weight of 388.73 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride is sourced from PubChem (CID 120908252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).