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

C12H13F3N4 — CID 59210412

IUPAC2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESCc1nc(C(F)(F)F)n(Cc2ccc(N)c(C)c2)n1
InChIInChI=1S/C12H13F3N4/c1-7-5-9(3-4-10(7)16)6-19-11(12(13,14)15)17-8(2)18-19/h3-5H,6,16H2,1-2H3
InChIKeyIQOKFEBMDFTCIL-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.54
Rot. Bonds2

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

2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (PubChem CID 59210412) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
PubChem CID59210412
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline
SMILESCc1nc(C(F)(F)F)n(Cc2ccc(N)c(C)c2)n1
InChIInChI=1S/C12H13F3N4/c1-7-5-9(3-4-10(7)16)6-19-11(12(13,14)15)17-8(2)18-19/h3-5H,6,16H2,1-2H3
InChIKeyIQOKFEBMDFTCIL-UHFFFAOYSA-N
XLogP2.54
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.54
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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
CID 9840212
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
N-(2,4-dimethylphenyl)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 15943524
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The IUPAC name of 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline (CID 59210412) is 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline.
What is the SMILES notation for 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The canonical SMILES for 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is Cc1nc(C(F)(F)F)n(Cc2ccc(N)c(C)c2)n1.
What is the InChIKey of 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
The InChIKey is IQOKFEBMDFTCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-7-5-9(3-4-10(7)16)6-19-11(12(13,14)15)17-8(2)18-19/h3-5H,6,16H2,1-2H3.
What are the key properties of 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline?
2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline has a molecular weight of 270.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]aniline is sourced from PubChem (CID 59210412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).