2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

C20H21Cl2N3O3S — CID 139613736

IUPAC2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCS(=O)c1ccc(OC(C)(C)C(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O3S/c1-19(2,28-15-5-7-16(8-6-15)29(3)27)20(26,11-25-13-23-12-24-25)17-9-4-14(21)10-18(17)22/h4-10,12-13,26H,11H2,1-3H3
InChIKeyIZVIZLMVOPXRMO-UHFFFAOYSA-N
MW454.38 g/mol
LogP4.07
Rot. Bonds7

About 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139613736) has the molecular formula C20H21Cl2N3O3S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139613736
Molecular FormulaC20H21Cl2N3O3S
Molecular Weight454.38 g/mol
Exact Mass453.07
IUPAC Name2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCS(=O)c1ccc(OC(C)(C)C(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2N3O3S/c1-19(2,28-15-5-7-16(8-6-15)29(3)27)20(26,11-25-13-23-12-24-25)17-9-4-14(21)10-18(17)22/h4-10,12-13,26H,11H2,1-3H3
InChIKeyIZVIZLMVOPXRMO-UHFFFAOYSA-N
XLogP4.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

2-(4-fluorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139613748
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
(1R,2R)-2-(2,4-dichlorophenyl)-1-methoxy-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 6482146
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139613736) is 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol is CS(=O)c1ccc(OC(C)(C)C(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is IZVIZLMVOPXRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S/c1-19(2,28-15-5-7-16(8-6-15)29(3)27)20(26,11-25-13-23-12-24-25)17-9-4-14(21)10-18(17)22/h4-10,12-13,26H,11H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 454.38 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139613736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).