2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline

C21H17FN4 — CID 135347468

IUPAC2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline
SMILESCn1cnnc1-c1ccc(Nc2ccccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4/c1-26-14-23-25-21(26)16-8-12-18(13-9-16)24-20-5-3-2-4-19(20)15-6-10-17(22)11-7-15/h2-14,24H,1H3
InChIKeyIUZSUVWRPUZOBR-UHFFFAOYSA-N
MW344.39 g/mol
LogP5.03
Rot. Bonds4

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

2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline (PubChem CID 135347468) has the molecular formula C21H17FN4 and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline
PubChem CID135347468
Molecular FormulaC21H17FN4
Molecular Weight344.39 g/mol
Exact Mass344.14
IUPAC Name2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline
SMILESCn1cnnc1-c1ccc(Nc2ccccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H17FN4/c1-26-14-23-25-21(26)16-8-12-18(13-9-16)24-20-5-3-2-4-19(20)15-6-10-17(22)11-7-15/h2-14,24H,1H3
InChIKeyIUZSUVWRPUZOBR-UHFFFAOYSA-N
XLogP5.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.39
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline (CID 135347468) is 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline is Cn1cnnc1-c1ccc(Nc2ccccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline?
The InChIKey is IUZSUVWRPUZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4/c1-26-14-23-25-21(26)16-8-12-18(13-9-16)24-20-5-3-2-4-19(20)15-6-10-17(22)11-7-15/h2-14,24H,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline?
2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline has a molecular weight of 344.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]aniline is sourced from PubChem (CID 135347468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).