5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine

C22H19Cl2F3N6 — CID 66859292

IUPAC5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine
SMILESFc1ccc(C(CCCCCl)c2nc(Nc3cc(F)c(-n4cnc(Cl)c4)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C22H19Cl2F3N6/c23-8-2-1-3-16(13-4-6-14(25)7-5-13)21-30-22(32-31-21)29-15-9-17(26)20(18(27)10-15)33-11-19(24)28-12-33/h4-7,9-12,16H,1-3,8H2,(H2,29,30,31,32)
InChIKeyYORVWHWZZLMKRW-UHFFFAOYSA-N
MW495.34 g/mol
LogP6.35
Rot. Bonds9

About 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine

5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66859292) has the molecular formula C22H19Cl2F3N6 and a molecular weight of 495.34 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine
PubChem CID66859292
Molecular FormulaC22H19Cl2F3N6
Molecular Weight495.34 g/mol
Exact Mass494.10
IUPAC Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine
SMILESFc1ccc(C(CCCCCl)c2nc(Nc3cc(F)c(-n4cnc(Cl)c4)c(F)c3)n[nH]2)cc1
InChIInChI=1S/C22H19Cl2F3N6/c23-8-2-1-3-16(13-4-6-14(25)7-5-13)21-30-22(32-31-21)29-15-9-17(26)20(18(27)10-15)33-11-19(24)28-12-33/h4-7,9-12,16H,1-3,8H2,(H2,29,30,31,32)
InChIKeyYORVWHWZZLMKRW-UHFFFAOYSA-N
XLogP6.35
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine (CID 66859292) is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine is Fc1ccc(C(CCCCCl)c2nc(Nc3cc(F)c(-n4cnc(Cl)c4)c(F)c3)n[nH]2)cc1.
What is the InChIKey of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is YORVWHWZZLMKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N6/c23-8-2-1-3-16(13-4-6-14(25)7-5-13)21-30-22(32-31-21)29-15-9-17(26)20(18(27)10-15)33-11-19(24)28-12-33/h4-7,9-12,16H,1-3,8H2,(H2,29,30,31,32).
What are the key properties of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine?
5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 495.34 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3,5-difluorophenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66859292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).