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

C24H26ClFN6O — CID 66859415

IUPAC5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)ccc1-c1cnn(C)c1
InChIInChI=1S/C24H26ClFN6O/c1-32-15-17(14-27-32)20-11-10-19(13-22(20)33-2)28-24-29-23(30-31-24)21(5-3-4-12-25)16-6-8-18(26)9-7-16/h6-11,13-15,21H,3-5,12H2,1-2H3,(H2,28,29,30,31)
InChIKeyKXHHIFSTOGEBCZ-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.64
Rot. Bonds10

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

5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66859415) has the molecular formula C24H26ClFN6O and a molecular weight of 468.96 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID66859415
Molecular FormulaC24H26ClFN6O
Molecular Weight468.96 g/mol
Exact Mass468.18
IUPAC Name5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)ccc1-c1cnn(C)c1
InChIInChI=1S/C24H26ClFN6O/c1-32-15-17(14-27-32)20-11-10-19(13-22(20)33-2)28-24-29-23(30-31-24)21(5-3-4-12-25)16-6-8-18(26)9-7-16/h6-11,13-15,21H,3-5,12H2,1-2H3,(H2,28,29,30,31)
InChIKeyKXHHIFSTOGEBCZ-UHFFFAOYSA-N
XLogP5.64
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.64
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-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 66859415) is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine is COc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)ccc1-c1cnn(C)c1.
What is the InChIKey of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is KXHHIFSTOGEBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O/c1-32-15-17(14-27-32)20-11-10-19(13-22(20)33-2)28-24-29-23(30-31-24)21(5-3-4-12-25)16-6-8-18(26)9-7-16/h6-11,13-15,21H,3-5,12H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 468.96 g/mol, XLogP of 5.64, 10 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-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66859415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).