1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole

C20H19Cl2N3O2 — CID 71259003

IUPAC1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
SMILESCOC(Cn1cncn1)(c1ccc(Oc2ccc(Cl)cc2)cc1Cl)C1CC1
InChIInChI=1S/C20H19Cl2N3O2/c1-26-20(14-2-3-14,11-25-13-23-12-24-25)18-9-8-17(10-19(18)22)27-16-6-4-15(21)5-7-16/h4-10,12-14H,2-3,11H2,1H3
InChIKeyAYNWSYRAIBGHGY-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.33
Rot. Bonds7

About 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole

1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole (PubChem CID 71259003) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
PubChem CID71259003
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole
SMILESCOC(Cn1cncn1)(c1ccc(Oc2ccc(Cl)cc2)cc1Cl)C1CC1
InChIInChI=1S/C20H19Cl2N3O2/c1-26-20(14-2-3-14,11-25-13-23-12-24-25)18-9-8-17(10-19(18)22)27-16-6-4-15(21)5-7-16/h4-10,12-14H,2-3,11H2,1H3
InChIKeyAYNWSYRAIBGHGY-UHFFFAOYSA-N
XLogP5.33
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
(1S)-1-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90239553
(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)hexan-2-ol
CID 71258978
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-phenylmethoxypropyl]-1,2,4-triazole
CID 71258628
5-(4-chlorophenoxy)-2-[2-methoxy-1-(1,2,4-triazol-1-yl)propan-2-yl]benzonitrile
CID 90189051
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
1-[2-[4-(4-chlorophenoxy)-2-(2,2,2-trifluoroethyl)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 135185350
methyl 2-[2-chloro-4-(4-methoxyphenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588665

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole (CID 71259003) is 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole is COC(Cn1cncn1)(c1ccc(Oc2ccc(Cl)cc2)cc1Cl)C1CC1.
What is the InChIKey of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole?
The InChIKey is AYNWSYRAIBGHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-26-20(14-2-3-14,11-25-13-23-12-24-25)18-9-8-17(10-19(18)22)27-16-6-4-15(21)5-7-16/h4-10,12-14H,2-3,11H2,1H3.
What are the key properties of 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole?
1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole has a molecular weight of 404.30 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-cyclopropyl-2-methoxyethyl]-1,2,4-triazole is sourced from PubChem (CID 71259003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).