4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline

C12H10F6N4 — CID 58370424

IUPAC4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1N
InChIInChI=1S/C12H10F6N4/c1-6-4-7(2-3-8(6)19)5-22-10(12(16,17)18)20-9(21-22)11(13,14)15/h2-4H,5,19H2,1H3
InChIKeyBOUCRWGXCZVWNF-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.25
Rot. Bonds2

About 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline

4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (PubChem CID 58370424) has the molecular formula C12H10F6N4 and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
PubChem CID58370424
Molecular FormulaC12H10F6N4
Molecular Weight324.23 g/mol
Exact Mass324.08
IUPAC Name4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1N
InChIInChI=1S/C12H10F6N4/c1-6-4-7(2-3-8(6)19)5-22-10(12(16,17)18)20-9(21-22)11(13,14)15/h2-4H,5,19H2,1H3
InChIKeyBOUCRWGXCZVWNF-UHFFFAOYSA-N
XLogP3.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.25
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

3-(4-Azido-phenyl)-5-[3-(2,5-dihydro-pyrrol-1-ylmethyl)-phenyl]-1-methyl-1H-[1,2,4]triazole
CID 44380025
4-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 75466424
4-[1-(difluoromethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 104181394
2,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
CID 16458506
2-(4-ethyl-4H-1,2,4-triazol-3-yl)aniline
CID 39869961
4-(1,2,4-Triazol-1-ylmethyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
CID 164681998
2-[5-Bromo-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 22434237
(2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)amine hydrochloride
CID 56712834
2-fluoro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 65602965
6-methyl-4-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-quinolinol
CID 72911026
4-[[3-Ethylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methyl]aniline
CID 10017783
4-(2,4-Dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 20322693

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline (CID 58370424) is 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is Cc1cc(Cn2nc(C(F)(F)F)nc2C(F)(F)F)ccc1N.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
The InChIKey is BOUCRWGXCZVWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N4/c1-6-4-7(2-3-8(6)19)5-22-10(12(16,17)18)20-9(21-22)11(13,14)15/h2-4H,5,19H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline?
4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline has a molecular weight of 324.23 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-methylaniline is sourced from PubChem (CID 58370424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).