5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine

C21H22Cl2N4O — CID 70421181

IUPAC5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
SMILESCc1cc(CC2CC(Cn3cncn3)(c3ccc(Cl)cc3)N(C)O2)ccc1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-15-9-16(3-8-20(15)23)10-19-11-21(26(2)28-19,12-27-14-24-13-25-27)17-4-6-18(22)7-5-17/h3-9,13-14,19H,10-12H2,1-2H3
InChIKeyOOVPZAPMMXQCCA-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.67
Rot. Bonds5

About 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine

5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine (PubChem CID 70421181) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
PubChem CID70421181
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
SMILESCc1cc(CC2CC(Cn3cncn3)(c3ccc(Cl)cc3)N(C)O2)ccc1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-15-9-16(3-8-20(15)23)10-19-11-21(26(2)28-19,12-27-14-24-13-25-27)17-4-6-18(22)7-5-17/h3-9,13-14,19H,10-12H2,1-2H3
InChIKeyOOVPZAPMMXQCCA-UHFFFAOYSA-N
XLogP4.67
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000
2-methyl-3,5-diphenyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14199988
1-[[2-(4-chlorophenyl)-4-methyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235828
(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
1-[[2-(4-chlorophenyl)-4,4-dimethyloxolan-2-yl]methyl]-1,2,4-triazole
CID 13235855
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
2-[(2,4-dichlorophenyl)methyl]-5-ethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 14556808
1-[[4-(4-chlorophenyl)-2,2-diethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole;copper;hydrochloride
CID 70536416
1-[[(4S,5S)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 21148987
1-[[2-(2,5-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 11289973
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine?
The IUPAC name of 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine (CID 70421181) is 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine.
What is the SMILES notation for 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine?
The canonical SMILES for 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine is Cc1cc(CC2CC(Cn3cncn3)(c3ccc(Cl)cc3)N(C)O2)ccc1Cl.
What is the InChIKey of 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine?
The InChIKey is OOVPZAPMMXQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-15-9-16(3-8-20(15)23)10-19-11-21(26(2)28-19,12-27-14-24-13-25-27)17-4-6-18(22)7-5-17/h3-9,13-14,19H,10-12H2,1-2H3.
What are the key properties of 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine?
5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine has a molecular weight of 417.34 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenyl)methyl]-3-(4-chlorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine is sourced from PubChem (CID 70421181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).