2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol

C20H21Cl2N3O2 — CID 71258978

IUPAC2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
SMILESCCCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C20H21Cl2N3O2/c1-2-3-10-20(26,12-25-14-23-13-24-25)18-9-8-17(11-19(18)22)27-16-6-4-15(21)5-7-16/h4-9,11,13-14,26H,2-3,10,12H2,1H3
InChIKeyHWJPIHOOVCZXGV-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.46
Rot. Bonds8

About 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol

2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol (PubChem CID 71258978) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol.

Molecular Properties

Compound Name2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
PubChem CID71258978
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
SMILESCCCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C20H21Cl2N3O2/c1-2-3-10-20(26,12-25-14-23-13-24-25)18-9-8-17(11-19(18)22)27-16-6-4-15(21)5-7-16/h4-9,11,13-14,26H,2-3,10,12H2,1H3
InChIKeyHWJPIHOOVCZXGV-UHFFFAOYSA-N
XLogP5.46
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol;2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)pentan-2-ol;2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 160570306
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)hept-6-en-2-ol
CID 90240676
2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 135185302
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
CID 71259003

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol?
The IUPAC name of 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol (CID 71258978) is 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol.
What is the SMILES notation for 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol?
The canonical SMILES for 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol is CCCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol?
The InChIKey is HWJPIHOOVCZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-2-3-10-20(26,12-25-14-23-13-24-25)18-9-8-17(11-19(18)22)27-16-6-4-15(21)5-7-16/h4-9,11,13-14,26H,2-3,10,12H2,1H3.
What are the key properties of 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol?
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol has a molecular weight of 406.31 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol is sourced from PubChem (CID 71258978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).