1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole

C23H22Cl2N6O3S — CID 19995887

IUPAC1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole
SMILESO=S(=O)(Cc1ccc(-n2cncn2)cc1)CC1CCC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C23H22Cl2N6O3S/c24-18-3-6-21(22(25)9-18)23(12-30-15-26-13-28-30)8-7-20(34-23)11-35(32,33)10-17-1-4-19(5-2-17)31-16-27-14-29-31/h1-6,9,13-16,20H,7-8,10-12H2
InChIKeyFJMZUTWIFUUQQJ-UHFFFAOYSA-N
MW533.44 g/mol
LogP3.86
Rot. Bonds8

About 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 19995887) has the molecular formula C23H22Cl2N6O3S and a molecular weight of 533.44 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID19995887
Molecular FormulaC23H22Cl2N6O3S
Molecular Weight533.44 g/mol
Exact Mass532.09
IUPAC Name1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole
SMILESO=S(=O)(Cc1ccc(-n2cncn2)cc1)CC1CCC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C23H22Cl2N6O3S/c24-18-3-6-21(22(25)9-18)23(12-30-15-26-13-28-30)8-7-20(34-23)11-35(32,33)10-17-1-4-19(5-2-17)31-16-27-14-29-31/h1-6,9,13-16,20H,7-8,10-12H2
InChIKeyFJMZUTWIFUUQQJ-UHFFFAOYSA-N
XLogP3.86
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[[(2R,5R)-5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methylsulfanylmethyl]phenyl]-1,2,4-triazole
CID 18646488
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 75201575
1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270
[(2S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-yl]methyl 4-bromobenzenesulfonate
CID 101184576
5-(2,4-dichlorophenyl)-3-(4-methylsulfinylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67867566
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736786
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
(4R,5R)-5-(2,4-dichlorophenyl)-2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidine
CID 67821810
[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
CID 22129649
1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylpyrazol-1-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 13019865

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole (CID 19995887) is 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole is O=S(=O)(Cc1ccc(-n2cncn2)cc1)CC1CCC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is FJMZUTWIFUUQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O3S/c24-18-3-6-21(22(25)9-18)23(12-30-15-26-13-28-30)8-7-20(34-23)11-35(32,33)10-17-1-4-19(5-2-17)31-16-27-14-29-31/h1-6,9,13-16,20H,7-8,10-12H2.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 533.44 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methylsulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 19995887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).