1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole

C22H25Cl2N3O2 — CID 70465829

IUPAC1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole
SMILESCCCCOCC(Cn1cncn1)(OCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2N3O2/c1-2-3-11-28-15-22(14-27-17-25-16-26-27,20-10-9-19(23)12-21(20)24)29-13-18-7-5-4-6-8-18/h4-10,12,16-17H,2-3,11,13-15H2,1H3
InChIKeyNSBQUGFOOOMZMU-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.51
Rot. Bonds11

About 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole

1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole (PubChem CID 70465829) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole
PubChem CID70465829
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole
SMILESCCCCOCC(Cn1cncn1)(OCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2N3O2/c1-2-3-11-28-15-22(14-27-17-25-16-26-27,20-10-9-19(23)12-21(20)24)29-13-18-7-5-4-6-8-18/h4-10,12,16-17H,2-3,11,13-15H2,1H3
InChIKeyNSBQUGFOOOMZMU-UHFFFAOYSA-N
XLogP5.51
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-phenylmethoxypropyl]-1,2,4-triazole
CID 71258628
1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole
CID 89130546
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
CID 101407238
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole
CID 71323960
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164

Frequently Asked Questions

What is the IUPAC name of 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole?
The IUPAC name of 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole (CID 70465829) is 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole is CCCCOCC(Cn1cncn1)(OCc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole?
The InChIKey is NSBQUGFOOOMZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-2-3-11-28-15-22(14-27-17-25-16-26-27,20-10-9-19(23)12-21(20)24)29-13-18-7-5-4-6-8-18/h4-10,12,16-17H,2-3,11,13-15H2,1H3.
What are the key properties of 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole?
1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole has a molecular weight of 434.37 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butoxy-2-(2,4-dichlorophenyl)-2-phenylmethoxypropyl]-1,2,4-triazole is sourced from PubChem (CID 70465829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).