5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

C22H22ClF2N7 — CID 66858829

IUPAC5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C22H22ClF2N7/c1-14-26-13-27-32(14)20-10-9-17(12-19(20)25)28-22-29-21(30-31-22)18(4-2-3-11-23)15-5-7-16(24)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H2,28,29,30,31)
InChIKeyUDIRJLFTFTWJRY-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.26
Rot. Bonds9

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

5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66858829) has the molecular formula C22H22ClF2N7 and a molecular weight of 457.92 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID66858829
Molecular FormulaC22H22ClF2N7
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C22H22ClF2N7/c1-14-26-13-27-32(14)20-10-9-17(12-19(20)25)28-22-29-21(30-31-22)18(4-2-3-11-23)15-5-7-16(24)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H2,28,29,30,31)
InChIKeyUDIRJLFTFTWJRY-UHFFFAOYSA-N
XLogP5.26
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 66858829) is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1ncnn1-c1ccc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)cc1F.
What is the InChIKey of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is UDIRJLFTFTWJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7/c1-14-26-13-27-32(14)20-10-9-17(12-19(20)25)28-22-29-21(30-31-22)18(4-2-3-11-23)15-5-7-16(24)8-6-15/h5-10,12-13,18H,2-4,11H2,1H3,(H2,28,29,30,31).
What are the key properties of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 457.92 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66858829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).