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

C14H17Cl2N3O2 — CID 19358577

IUPAC1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C)C(O)C(Oc1cccc(Cl)c1Cl)n1cncn1
InChIInChI=1S/C14H17Cl2N3O2/c1-14(2,3)12(20)13(19-8-17-7-18-19)21-10-6-4-5-9(15)11(10)16/h4-8,12-13,20H,1-3H3
InChIKeySWMJYSARXOZRJC-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.57
Rot. Bonds4

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

1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 19358577) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID19358577
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C)C(O)C(Oc1cccc(Cl)c1Cl)n1cncn1
InChIInChI=1S/C14H17Cl2N3O2/c1-14(2,3)12(20)13(19-8-17-7-18-19)21-10-6-4-5-9(15)11(10)16/h4-8,12-13,20H,1-3H3
InChIKeySWMJYSARXOZRJC-UHFFFAOYSA-N
XLogP3.57
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol
CID 46179311
1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13071959
8-(2,3-dichlorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol
CID 67304076
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972
copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
2-(2,4-dichlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 20574461
1,2-dichloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 162775400
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 13200580
4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
CID 70506956
1-(1-bromoethoxy)-2,3-dichlorobenzene
CID 67903309

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 19358577) is 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(C)C(O)C(Oc1cccc(Cl)c1Cl)n1cncn1.
What is the InChIKey of 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is SWMJYSARXOZRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-14(2,3)12(20)13(19-8-17-7-18-19)21-10-6-4-5-9(15)11(10)16/h4-8,12-13,20H,1-3H3.
What are the key properties of 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 330.22 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 19358577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).