5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine

C13H16F3N5 — CID 115945516

IUPAC5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc(C(F)(F)F)cc2N)n1CC
InChIInChI=1S/C13H16F3N5/c1-3-18-12-20-19-11(21(12)4-2)9-6-5-8(7-10(9)17)13(14,15)16/h5-7H,3-4,17H2,1-2H3,(H,18,20)
InChIKeyCCSZSKJUAXREDU-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.00
Rot. Bonds4

About 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine

5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine (PubChem CID 115945516) has the molecular formula C13H16F3N5 and a molecular weight of 299.30 g/mol. Its IUPAC name is 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine
PubChem CID115945516
Molecular FormulaC13H16F3N5
Molecular Weight299.30 g/mol
Exact Mass299.14
IUPAC Name5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc(C(F)(F)F)cc2N)n1CC
InChIInChI=1S/C13H16F3N5/c1-3-18-12-20-19-11(21(12)4-2)9-6-5-8(7-10(9)17)13(14,15)16/h5-7H,3-4,17H2,1-2H3,(H,18,20)
InChIKeyCCSZSKJUAXREDU-UHFFFAOYSA-N
XLogP3.00
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.00
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

5-(2-amino-4-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597577
5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596918
5-(2-chloro-4-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 106860889
5-(2,6-difluoro-3-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596641
2-(2-methylphenyl)-5-(trifluoromethyl)aniline
CID 114043492
N,4-diethyl-5-naphthalen-1-yl-1,2,4-triazol-3-amine
CID 115945502
N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945443
N,4-diethyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 112596836
5-(1,5-dimethylpyrazol-4-yl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596670
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 115944139
5-(3-amino-5-bromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597550
N,4-diethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-amine
CID 112596811

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine (CID 115945516) is 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine is CCNc1nnc(-c2ccc(C(F)(F)F)cc2N)n1CC.
What is the InChIKey of 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine?
The InChIKey is CCSZSKJUAXREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5/c1-3-18-12-20-19-11(21(12)4-2)9-6-5-8(7-10(9)17)13(14,15)16/h5-7H,3-4,17H2,1-2H3,(H,18,20).
What are the key properties of 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine?
5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine has a molecular weight of 299.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-(trifluoromethyl)phenyl]-N,4-diethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 115945516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).