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

C15H13FN4 — CID 82369720

IUPAC4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
SMILESCc1cc(-c2cn(-c3ccc(N)cc3)nn2)ccc1F
InChIInChI=1S/C15H13FN4/c1-10-8-11(2-7-14(10)16)15-9-20(19-18-15)13-5-3-12(17)4-6-13/h2-9H,17H2,1H3
InChIKeyBBEHAOVQGKSSNU-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.96
Rot. Bonds2

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

4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline (PubChem CID 82369720) has the molecular formula C15H13FN4 and a molecular weight of 268.30 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
PubChem CID82369720
Molecular FormulaC15H13FN4
Molecular Weight268.30 g/mol
Exact Mass268.11
IUPAC Name4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
SMILESCc1cc(-c2cn(-c3ccc(N)cc3)nn2)ccc1F
InChIInChI=1S/C15H13FN4/c1-10-8-11(2-7-14(10)16)15-9-20(19-18-15)13-5-3-12(17)4-6-13/h2-9H,17H2,1H3
InChIKeyBBEHAOVQGKSSNU-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369782
3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]-4-methoxyaniline
CID 82369848
4-[4-(5-chloro-2-methylphenyl)triazol-1-yl]aniline
CID 82369736
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
4-[1-(4,6-dimethylpyrimidin-2-yl)triazol-4-yl]aniline
CID 71613057
2-fluoro-4-[1-(4-propan-2-ylphenyl)triazol-4-yl]benzonitrile
CID 167835616
3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline
CID 82369836
5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine
CID 155276389
4-(4-fluoro-3-methylphenyl)imidazole-1,2-diamine
CID 82283259
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline
CID 82369881
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
The IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline (CID 82369720) is 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline.
What is the SMILES notation for 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
The canonical SMILES for 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline is Cc1cc(-c2cn(-c3ccc(N)cc3)nn2)ccc1F.
What is the InChIKey of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
The InChIKey is BBEHAOVQGKSSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4/c1-10-8-11(2-7-14(10)16)15-9-20(19-18-15)13-5-3-12(17)4-6-13/h2-9H,17H2,1H3.
What are the key properties of 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline?
4-[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 4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline is sourced from PubChem (CID 82369720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).