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

C13H15F3N4 — CID 62721430

IUPAC3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)c1nc(-c2cc(N)cc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C13H15F3N4/c1-7(2)11-18-12(20(3)19-11)8-4-9(13(14,15)16)6-10(17)5-8/h4-7H,17H2,1-3H3
InChIKeyPABNSDHNYGAFAK-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.21
Rot. Bonds2

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

3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline (PubChem CID 62721430) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline
PubChem CID62721430
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline
SMILESCC(C)c1nc(-c2cc(N)cc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C13H15F3N4/c1-7(2)11-18-12(20(3)19-11)8-4-9(13(14,15)16)6-10(17)5-8/h4-7H,17H2,1-3H3
InChIKeyPABNSDHNYGAFAK-UHFFFAOYSA-N
XLogP3.21
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.21
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

5-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)pyridin-3-amine
CID 63154330
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)aniline
CID 61235851
4-fluoro-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 62720704
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
CID 79613564
3-(5-methyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 61235672
N-methyl-3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 82474594
3-(2-methyl-4-pyridinyl)-5-(trifluoromethyl)aniline
CID 172651447
3-pyridin-4-yl-5-(trifluoromethyl)aniline
CID 46317180
3-bromo-5-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 114287363
4-[2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 115825905
3-(furan-3-yl)-5-(trifluoromethyl)aniline
CID 165490108
4-[3,5-bis(trifluoromethyl)phenyl]-1,3,5-trimethylpyrazole
CID 102168707

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline (CID 62721430) is 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline is CC(C)c1nc(-c2cc(N)cc(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline?
The InChIKey is PABNSDHNYGAFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-7(2)11-18-12(20(3)19-11)8-4-9(13(14,15)16)6-10(17)5-8/h4-7H,17H2,1-3H3.
What are the key properties of 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline?
3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline has a molecular weight of 284.29 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 62721430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).