3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline

C15H12F2N4 — CID 82568482

IUPAC3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C15H12F2N4/c16-11-5-4-9(13(17)8-11)7-14-19-15(21-20-14)10-2-1-3-12(18)6-10/h1-6,8H,7,18H2,(H,19,20,21)
InChIKeyJUUMZWVDPQMCRL-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.92
Rot. Bonds3

About 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline

3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568482) has the molecular formula C15H12F2N4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568482
Molecular FormulaC15H12F2N4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(Cc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C15H12F2N4/c16-11-5-4-9(13(17)8-11)7-14-19-15(21-20-14)10-2-1-3-12(18)6-10/h1-6,8H,7,18H2,(H,19,20,21)
InChIKeyJUUMZWVDPQMCRL-UHFFFAOYSA-N
XLogP2.92
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
3-[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568457
3-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568469
3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569258
3-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525304
3-[[(2,4-difluorophenyl)methylamino]methyl]aniline
CID 115211908
4-fluoro-N-[[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840038
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoroaniline
CID 63187974
3-[1-[(2,4-difluorophenyl)methyl]imidazol-2-yl]aniline
CID 62197808
3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82476094
2-chloro-5-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568723
[2-[(2,4-difluorophenyl)methyl]-1H-imidazol-5-yl]methanamine
CID 64558732

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568482) is 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(Cc3ccc(F)cc3F)n2)c1.
What is the InChIKey of 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is JUUMZWVDPQMCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4/c16-11-5-4-9(13(17)8-11)7-14-19-15(21-20-14)10-2-1-3-12(18)6-10/h1-6,8H,7,18H2,(H,19,20,21).
What are the key properties of 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 286.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).