1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole

C20H20Cl2FN3 — CID 25068335

IUPAC1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H20Cl2FN3/c1-2-3-4-5-6-19-24-20(14-7-10-16(23)11-8-14)26(25-19)18-12-9-15(21)13-17(18)22/h7-13H,2-6H2,1H3
InChIKeyNMYPOYKEDREQPE-UHFFFAOYSA-N
MW392.31 g/mol
LogP6.50
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole

1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole (PubChem CID 25068335) has the molecular formula C20H20Cl2FN3 and a molecular weight of 392.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole
PubChem CID25068335
Molecular FormulaC20H20Cl2FN3
Molecular Weight392.31 g/mol
Exact Mass391.10
IUPAC Name1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H20Cl2FN3/c1-2-3-4-5-6-19-24-20(14-7-10-16(23)11-8-14)26(25-19)18-12-9-15(21)13-17(18)22/h7-13H,2-6H2,1H3
InChIKeyNMYPOYKEDREQPE-UHFFFAOYSA-N
XLogP6.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.31
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexyl-1,2,4-triazole
CID 10136173
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
1-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]heptan-1-ol
CID 71076414
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol
CID 155004417
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide
CID 50907204
2-[1-(2,4-dichlorophenyl)-3-[(4-fluorophenyl)carbamoyl]-5-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 69228719
2-[5-(4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82472579
1-[2-(3-chloro-4-fluorophenyl)-5-propyl-1,2,4-triazol-3-yl]hexan-1-ol
CID 155966337
2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 154648340
3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole
CID 139650045
5-(4-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
CID 14531280

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole (CID 25068335) is 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole is CCCCCCc1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole?
The InChIKey is NMYPOYKEDREQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN3/c1-2-3-4-5-6-19-24-20(14-7-10-16(23)11-8-14)26(25-19)18-12-9-15(21)13-17(18)22/h7-13H,2-6H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole?
1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole has a molecular weight of 392.31 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-3-hexyl-1,2,4-triazole is sourced from PubChem (CID 25068335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).