1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride

C16H21Cl2CuN3O2 — CID 70536416

IUPAC1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
SMILESCCC1(CC)OCC(Cn2cncn2)(c2ccc(Cl)cc2)O1.Cl.[Cu]
InChIInChI=1S/C16H20ClN3O2.ClH.Cu/c1-3-16(4-2)21-10-15(22-16,9-20-12-18-11-19-20)13-5-7-14(17)8-6-13;;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H;
InChIKeyKMVQGHVGWYBLGA-UHFFFAOYSA-N
MW421.82 g/mol
LogP3.81
Rot. Bonds5

About 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride

1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride (PubChem CID 70536416) has the molecular formula C16H21Cl2CuN3O2 and a molecular weight of 421.82 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
PubChem CID70536416
Molecular FormulaC16H21Cl2CuN3O2
Molecular Weight421.82 g/mol
Exact Mass420.03
IUPAC Name1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
SMILESCCC1(CC)OCC(Cn2cncn2)(c2ccc(Cl)cc2)O1.Cl.[Cu]
InChIInChI=1S/C16H20ClN3O2.ClH.Cu/c1-3-16(4-2)21-10-15(22-16,9-20-12-18-11-19-20)13-5-7-14(17)8-6-13;;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H;
InChIKeyKMVQGHVGWYBLGA-UHFFFAOYSA-N
XLogP3.81
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride with MolForge

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Related Compounds

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CID 13235855
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole;hydrochloride
CID 10472909
1-[[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;oxalic acid;hydrate
CID 70607194
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-4-oxaspiro[2.3]hexan-5-one
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3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 75201575
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride?
The IUPAC name of 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride (CID 70536416) is 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride is CCC1(CC)OCC(Cn2cncn2)(c2ccc(Cl)cc2)O1.Cl.[Cu].
What is the InChIKey of 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride?
The InChIKey is KMVQGHVGWYBLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2.ClH.Cu/c1-3-16(4-2)21-10-15(22-16,9-20-12-18-11-19-20)13-5-7-14(17)8-6-13;;/h5-8,11-12H,3-4,9-10H2,1-2H3;1H;.
What are the key properties of 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride?
1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride has a molecular weight of 421.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride is sourced from PubChem (CID 70536416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).