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

C15H11F3N4 — CID 82569359

IUPAC2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-c2n[nH]c(-c3ccc(F)c(F)c3F)n2)cc1N
InChIInChI=1S/C15H11F3N4/c1-7-2-3-8(6-11(7)19)14-20-15(22-21-14)9-4-5-10(16)13(18)12(9)17/h2-6H,19H2,1H3,(H,20,21,22)
InChIKeyHPNXEZLSQGWSIN-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.45
Rot. Bonds2

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

2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569359) has the molecular formula C15H11F3N4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569359
Molecular FormulaC15H11F3N4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-c2n[nH]c(-c3ccc(F)c(F)c3F)n2)cc1N
InChIInChI=1S/C15H11F3N4/c1-7-2-3-8(6-11(7)19)14-20-15(22-21-14)9-4-5-10(16)13(18)12(9)17/h2-6H,19H2,1H3,(H,20,21,22)
InChIKeyHPNXEZLSQGWSIN-UHFFFAOYSA-N
XLogP3.45
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487194
5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
CID 66487206
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
2-methyl-4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 66487188
4-fluoro-2-methyl-5-(2,3,4-trifluorophenyl)aniline
CID 107593669
5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine
CID 61319952
2-[3-(3-fluoro-4-phenylphenyl)-1H-1,2,4-triazol-5-yl]-6-methylpyridine
CID 15957206
2-methyl-4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487123
5-fluoro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61353780
5-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-2-methylaniline
CID 61337782
2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568607
5-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-methylaniline
CID 82471138

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82569359) is 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline is Cc1ccc(-c2n[nH]c(-c3ccc(F)c(F)c3F)n2)cc1N.
What is the InChIKey of 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is HPNXEZLSQGWSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4/c1-7-2-3-8(6-11(7)19)14-20-15(22-21-14)9-4-5-10(16)13(18)12(9)17/h2-6H,19H2,1H3,(H,20,21,22).
What are the key properties of 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline?
2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 304.28 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).