3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline

C15H13FN4 — CID 82369782

IUPAC3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
SMILESCc1cc(-c2cn(-c3cccc(N)c3)nn2)ccc1F
InChIInChI=1S/C15H13FN4/c1-10-7-11(5-6-14(10)16)15-9-20(19-18-15)13-4-2-3-12(17)8-13/h2-9H,17H2,1H3
InChIKeyCOZYIBYEPHTHCN-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.96
Rot. Bonds2

About 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline

3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline (PubChem CID 82369782) has the molecular formula C15H13FN4 and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
PubChem CID82369782
Molecular FormulaC15H13FN4
Molecular Weight268.30 g/mol
Exact Mass268.11
IUPAC Name3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
SMILESCc1cc(-c2cn(-c3cccc(N)c3)nn2)ccc1F
InChIInChI=1S/C15H13FN4/c1-10-7-11(5-6-14(10)16)15-9-20(19-18-15)13-4-2-3-12(17)8-13/h2-9H,17H2,1H3
InChIKeyCOZYIBYEPHTHCN-UHFFFAOYSA-N
XLogP2.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
The IUPAC name of 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline (CID 82369782) is 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline.
What is the SMILES notation for 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
The canonical SMILES for 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline is Cc1cc(-c2cn(-c3cccc(N)c3)nn2)ccc1F.
What is the InChIKey of 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
The InChIKey is COZYIBYEPHTHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4/c1-10-7-11(5-6-14(10)16)15-9-20(19-18-15)13-4-2-3-12(17)8-13/h2-9H,17H2,1H3.
What are the key properties of 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline has a molecular weight of 268.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline is sourced from PubChem (CID 82369782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).