3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline

C15H12F2N4 — CID 82369881

IUPAC3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-n1cc(-c2cc(F)ccc2F)nn1
InChIInChI=1S/C15H12F2N4/c1-9-2-4-11(18)7-15(9)21-8-14(19-20-21)12-6-10(16)3-5-13(12)17/h2-8H,18H2,1H3
InChIKeyNDZURJXVXWPLQH-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.10
Rot. Bonds2

About 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline

3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline (PubChem CID 82369881) has the molecular formula C15H12F2N4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline
PubChem CID82369881
Molecular FormulaC15H12F2N4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-n1cc(-c2cc(F)ccc2F)nn1
InChIInChI=1S/C15H12F2N4/c1-9-2-4-11(18)7-15(9)21-8-14(19-20-21)12-6-10(16)3-5-13(12)17/h2-8H,18H2,1H3
InChIKeyNDZURJXVXWPLQH-UHFFFAOYSA-N
XLogP3.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(4-phenyltriazol-1-yl)aniline
CID 82369853
3-[4-(4-methoxy-2-methylphenyl)triazol-1-yl]-4-methylaniline
CID 82369886
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
3-(2,5-difluorophenyl)-4-fluoroaniline
CID 104781179
3-[4-(3,4-dimethylphenyl)triazol-1-yl]-4-methoxyaniline
CID 82369836
4-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369720
3-[1-(2,5-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61353651
2-[4-(2,4-difluorophenyl)triazol-1-yl]phenol
CID 122501213
3-[4-(4-fluoro-3-methylphenyl)triazol-1-yl]aniline
CID 82369782
3-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61377981
4-fluoro-3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62388062

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline?
The IUPAC name of 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline (CID 82369881) is 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline.
What is the SMILES notation for 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline?
The canonical SMILES for 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline is Cc1ccc(N)cc1-n1cc(-c2cc(F)ccc2F)nn1.
What is the InChIKey of 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline?
The InChIKey is NDZURJXVXWPLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4/c1-9-2-4-11(18)7-15(9)21-8-14(19-20-21)12-6-10(16)3-5-13(12)17/h2-8H,18H2,1H3.
What are the key properties of 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline?
3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline has a molecular weight of 286.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluorophenyl)triazol-1-yl]-4-methylaniline is sourced from PubChem (CID 82369881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).