3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine

C8H8F3N5 — CID 174600495

IUPAC3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(F)c(F)c2F)NN1
InChIInChI=1S/C8H8F3N5/c9-4-2-1-3(5(10)6(4)11)8(13)14-7(12)15-16-8/h1-2,16H,13H2,(H3,12,14,15)
InChIKeyXVVIDPYJDDIRCS-UHFFFAOYSA-N
MW231.18 g/mol
LogP-0.40
Rot. Bonds1

About 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine

3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 174600495) has the molecular formula C8H8F3N5 and a molecular weight of 231.18 g/mol. Its IUPAC name is 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID174600495
Molecular FormulaC8H8F3N5
Molecular Weight231.18 g/mol
Exact Mass231.07
IUPAC Name3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(F)c(F)c2F)NN1
InChIInChI=1S/C8H8F3N5/c9-4-2-1-3(5(10)6(4)11)8(13)14-7(12)15-16-8/h1-2,16H,13H2,(H3,12,14,15)
InChIKeyXVVIDPYJDDIRCS-UHFFFAOYSA-N
XLogP-0.40
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 174600495) is 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine is NC1=NC(N)(c2ccc(F)c(F)c2F)NN1.
What is the InChIKey of 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is XVVIDPYJDDIRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5/c9-4-2-1-3(5(10)6(4)11)8(13)14-7(12)15-16-8/h1-2,16H,13H2,(H3,12,14,15).
What are the key properties of 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 231.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trifluorophenyl)-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 174600495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).