2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

C11H12F3N5 — CID 67179268

IUPAC2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2N)ccc1N
InChIInChI=1S/C11H12F3N5/c1-6-4-7(2-3-8(6)15)5-19-10(16)17-9(18-19)11(12,13)14/h2-4H,5,15H2,1H3,(H2,16,17,18)
InChIKeyLECFNPGELVMSSX-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.82
Rot. Bonds2

About 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine

2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (PubChem CID 67179268) has the molecular formula C11H12F3N5 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
PubChem CID67179268
Molecular FormulaC11H12F3N5
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
SMILESCc1cc(Cn2nc(C(F)(F)F)nc2N)ccc1N
InChIInChI=1S/C11H12F3N5/c1-6-4-7(2-3-8(6)15)5-19-10(16)17-9(18-19)11(12,13)14/h2-4H,5,15H2,1H3,(H2,16,17,18)
InChIKeyLECFNPGELVMSSX-UHFFFAOYSA-N
XLogP1.82
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
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
3-N-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3,5-diamine
CID 172378483
1-(4-fluoro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-amine
CID 63860344
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-{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
(2-fluoro-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)methanamine
CID 21069838

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine (CID 67179268) is 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is Cc1cc(Cn2nc(C(F)(F)F)nc2N)ccc1N.
What is the InChIKey of 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
The InChIKey is LECFNPGELVMSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5/c1-6-4-7(2-3-8(6)15)5-19-10(16)17-9(18-19)11(12,13)14/h2-4H,5,15H2,1H3,(H2,16,17,18).
What are the key properties of 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine?
2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine has a molecular weight of 271.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 67179268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).