3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole

C20H20Cl2FN3O — CID 21463599

IUPAC3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole
SMILESCCCCCOc1cc(-c2nc(-c3c(F)cccc3Cl)nn2C)ccc1Cl
InChIInChI=1S/C20H20Cl2FN3O/c1-3-4-5-11-27-17-12-13(9-10-14(17)21)20-24-19(25-26(20)2)18-15(22)7-6-8-16(18)23/h6-10,12H,3-5,11H2,1-2H3
InChIKeyGQDZVMGXESTVIC-UHFFFAOYSA-N
MW408.30 g/mol
LogP6.16
Rot. Bonds7

About 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole (PubChem CID 21463599) has the molecular formula C20H20Cl2FN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole
PubChem CID21463599
Molecular FormulaC20H20Cl2FN3O
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole
SMILESCCCCCOc1cc(-c2nc(-c3c(F)cccc3Cl)nn2C)ccc1Cl
InChIInChI=1S/C20H20Cl2FN3O/c1-3-4-5-11-27-17-12-13(9-10-14(17)21)20-24-19(25-26(20)2)18-15(22)7-6-8-16(18)23/h6-10,12H,3-5,11H2,1-2H3
InChIKeyGQDZVMGXESTVIC-UHFFFAOYSA-N
XLogP6.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole (CID 21463599) is 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole is CCCCCOc1cc(-c2nc(-c3c(F)cccc3Cl)nn2C)ccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole?
The InChIKey is GQDZVMGXESTVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN3O/c1-3-4-5-11-27-17-12-13(9-10-14(17)21)20-24-19(25-26(20)2)18-15(22)7-6-8-16(18)23/h6-10,12H,3-5,11H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole has a molecular weight of 408.30 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-(4-chloro-3-pentoxyphenyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 21463599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).