5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline

C22H17F2N5S — CID 142836210

IUPAC5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1cc(-c2n[nH]c(Cc3cccs3)n2)c(F)cc1N
InChIInChI=1S/C22H17F2N5S/c23-14-6-3-13(4-7-14)5-8-19(25)17-11-16(18(24)12-20(17)26)22-27-21(28-29-22)10-15-2-1-9-30-15/h1-9,11-12,25H,10,26H2,(H,27,28,29)/b8-5+,25-19+
InChIKeyADZGEUUCCVGASU-PNJQKHSVSA-N
MW421.48 g/mol
LogP5.07
Rot. Bonds6

About 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline

5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 142836210) has the molecular formula C22H17F2N5S and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID142836210
Molecular FormulaC22H17F2N5S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILES[H]/N=C(\C=C\c1ccc(F)cc1)c1cc(-c2n[nH]c(Cc3cccs3)n2)c(F)cc1N
InChIInChI=1S/C22H17F2N5S/c23-14-6-3-13(4-7-14)5-8-19(25)17-11-16(18(24)12-20(17)26)22-27-21(28-29-22)10-15-2-1-9-30-15/h1-9,11-12,25H,10,26H2,(H,27,28,29)/b8-5+,25-19+
InChIKeyADZGEUUCCVGASU-PNJQKHSVSA-N
XLogP5.07
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 142836210) is 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline is [H]/N=C(\C=C\c1ccc(F)cc1)c1cc(-c2n[nH]c(Cc3cccs3)n2)c(F)cc1N.
What is the InChIKey of 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is ADZGEUUCCVGASU-PNJQKHSVSA-N. The full InChI is InChI=1S/C22H17F2N5S/c23-14-6-3-13(4-7-14)5-8-19(25)17-11-16(18(24)12-20(17)26)22-27-21(28-29-22)10-15-2-1-9-30-15/h1-9,11-12,25H,10,26H2,(H,27,28,29)/b8-5+,25-19+.
What are the key properties of 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline?
5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 421.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(E)-3-(4-fluorophenyl)prop-2-enimidoyl]-4-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 142836210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).