N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine

C10H9F3N4 — CID 121248464

IUPACN-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1nc(NCc2ccccc2)n[nH]1
InChIInChI=1S/C10H9F3N4/c11-10(12,13)8-15-9(17-16-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15,16,17)
InChIKeyJCFQDEGPOVGAKG-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.44
Rot. Bonds3

About N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine

N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 121248464) has the molecular formula C10H9F3N4 and a molecular weight of 242.20 g/mol. Its IUPAC name is N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine
PubChem CID121248464
Molecular FormulaC10H9F3N4
Molecular Weight242.20 g/mol
Exact Mass242.08
IUPAC NameN-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1nc(NCc2ccccc2)n[nH]1
InChIInChI=1S/C10H9F3N4/c11-10(12,13)8-15-9(17-16-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15,16,17)
InChIKeyJCFQDEGPOVGAKG-UHFFFAOYSA-N
XLogP2.44
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine (CID 121248464) is N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine is FC(F)(F)c1nc(NCc2ccccc2)n[nH]1.
What is the InChIKey of N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JCFQDEGPOVGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4/c11-10(12,13)8-15-9(17-16-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15,16,17).
What are the key properties of N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine?
N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 242.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 121248464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).