2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H18Cl3N3O2 — CID 13313097

IUPAC2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl3N3O2/c1-18(2,27-17-8-7-15(21)9-16(17)22)19(26,10-25-12-23-11-24-25)13-3-5-14(20)6-4-13/h3-9,11-12,26H,10H2,1-2H3
InChIKeyXENGAUBNRXHUER-UHFFFAOYSA-N
MW426.73 g/mol
LogP4.98
Rot. Bonds6

About 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 13313097) has the molecular formula C19H18Cl3N3O2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID13313097
Molecular FormulaC19H18Cl3N3O2
Molecular Weight426.73 g/mol
Exact Mass425.05
IUPAC Name2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl3N3O2/c1-18(2,27-17-8-7-15(21)9-16(17)22)19(26,10-25-12-23-11-24-25)13-3-5-14(20)6-4-13/h3-9,11-12,26H,10H2,1-2H3
InChIKeyXENGAUBNRXHUER-UHFFFAOYSA-N
XLogP4.98
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.73
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
2-(2,4-dichlorophenyl)-3-methyl-3-(4-methylsulfinylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139613736
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
methyl 2-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588731
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 13313097) is 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(Oc1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is XENGAUBNRXHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3O2/c1-18(2,27-17-8-7-15(21)9-16(17)22)19(26,10-25-12-23-11-24-25)13-3-5-14(20)6-4-13/h3-9,11-12,26H,10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 426.73 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 13313097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).