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

C24H30ClN3O2 — CID 57249725

IUPAC2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
SMILESCCCCCCCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClN3O2/c1-2-3-4-5-6-7-16-24(29,17-28-19-26-18-27-28)20-8-12-22(13-9-20)30-23-14-10-21(25)11-15-23/h8-15,18-19,29H,2-7,16-17H2,1H3
InChIKeyYLSTVGDQFTXELT-UHFFFAOYSA-N
MW427.98 g/mol
LogP6.36
Rot. Bonds12

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

2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol (PubChem CID 57249725) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
PubChem CID57249725
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
SMILESCCCCCCCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClN3O2/c1-2-3-4-5-6-7-16-24(29,17-28-19-26-18-27-28)20-8-12-22(13-9-20)30-23-14-10-21(25)11-15-23/h8-15,18-19,29H,2-7,16-17H2,1H3
InChIKeyYLSTVGDQFTXELT-UHFFFAOYSA-N
XLogP6.36
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
2-phenyl-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 13236903
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
(2S)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239362
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
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
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70447957
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
methyl 2-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588731
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol?
The IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol (CID 57249725) is 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol?
The canonical SMILES for 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol is CCCCCCCCC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol?
The InChIKey is YLSTVGDQFTXELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-2-3-4-5-6-7-16-24(29,17-28-19-26-18-27-28)20-8-12-22(13-9-20)30-23-14-10-21(25)11-15-23/h8-15,18-19,29H,2-7,16-17H2,1H3.
What are the key properties of 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol?
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol has a molecular weight of 427.98 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol is sourced from PubChem (CID 57249725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).