3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline

C19H20ClFN4 — CID 11739856

IUPAC3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline
SMILESCCCC(C(Nc1cccc(Cl)c1)c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C19H20ClFN4/c1-2-4-18(25-13-22-12-23-25)19(14-7-9-16(21)10-8-14)24-17-6-3-5-15(20)11-17/h3,5-13,18-19,24H,2,4H2,1H3
InChIKeyPURZUPZYQLCEOA-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.27
Rot. Bonds7

About 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline

3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline (PubChem CID 11739856) has the molecular formula C19H20ClFN4 and a molecular weight of 358.85 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline
PubChem CID11739856
Molecular FormulaC19H20ClFN4
Molecular Weight358.85 g/mol
Exact Mass358.14
IUPAC Name3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline
SMILESCCCC(C(Nc1cccc(Cl)c1)c1ccc(F)cc1)n1cncn1
InChIInChI=1S/C19H20ClFN4/c1-2-4-18(25-13-22-12-23-25)19(14-7-9-16(21)10-8-14)24-17-6-3-5-15(20)11-17/h3,5-13,18-19,24H,2,4H2,1H3
InChIKeyPURZUPZYQLCEOA-UHFFFAOYSA-N
XLogP5.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline?
The IUPAC name of 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline (CID 11739856) is 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline.
What is the SMILES notation for 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline?
The canonical SMILES for 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline is CCCC(C(Nc1cccc(Cl)c1)c1ccc(F)cc1)n1cncn1.
What is the InChIKey of 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline?
The InChIKey is PURZUPZYQLCEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4/c1-2-4-18(25-13-22-12-23-25)19(14-7-9-16(21)10-8-14)24-17-6-3-5-15(20)11-17/h3,5-13,18-19,24H,2,4H2,1H3.
What are the key properties of 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline?
3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline has a molecular weight of 358.85 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)pentyl]aniline is sourced from PubChem (CID 11739856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).