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

C16H19Cl2N5 — CID 120908373

IUPAC2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESClc1ccc(-n2cc(CN3CCC4(CCNC4)C3)nn2)c(Cl)c1
InChIInChI=1S/C16H19Cl2N5/c17-12-1-2-15(14(18)7-12)23-9-13(20-21-23)8-22-6-4-16(11-22)3-5-19-10-16/h1-2,7,9,19H,3-6,8,10-11H2
InChIKeyYKPXBCAXKPEHKO-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.76
Rot. Bonds3

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

2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane (PubChem CID 120908373) has the molecular formula C16H19Cl2N5 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
PubChem CID120908373
Molecular FormulaC16H19Cl2N5
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Name2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
SMILESClc1ccc(-n2cc(CN3CCC4(CCNC4)C3)nn2)c(Cl)c1
InChIInChI=1S/C16H19Cl2N5/c17-12-1-2-15(14(18)7-12)23-9-13(20-21-23)8-22-6-4-16(11-22)3-5-19-10-16/h1-2,7,9,19H,3-6,8,10-11H2
InChIKeyYKPXBCAXKPEHKO-UHFFFAOYSA-N
XLogP2.76
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908252
2-[(2,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 82038699
2-[(1-methyltriazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907965
1-[1-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]pyrrolidin-3-yl]piperazine
CID 120968202
2-[(4-chloro-2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908384
(5R)-2-benzyl-2,7-diazaspiro[4.4]nonane
CID 34178522
2-[(2-chloro-5-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120966877
2-[(3,5-dichloro-2-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907677
1-[[1-(2-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046386
1-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2-pyridin-4-ylpiperazine
CID 120910576
2-[(5-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908225
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908682

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The IUPAC name of 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane (CID 120908373) is 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane.
What is the SMILES notation for 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The canonical SMILES for 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane is Clc1ccc(-n2cc(CN3CCC4(CCNC4)C3)nn2)c(Cl)c1.
What is the InChIKey of 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
The InChIKey is YKPXBCAXKPEHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5/c17-12-1-2-15(14(18)7-12)23-9-13(20-21-23)8-22-6-4-16(11-22)3-5-19-10-16/h1-2,7,9,19H,3-6,8,10-11H2.
What are the key properties of 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane?
2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane has a molecular weight of 352.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dichlorophenyl)triazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane is sourced from PubChem (CID 120908373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).