3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione

C8H5ClF2N4S — CID 83087639

IUPAC3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C8H5ClF2N4S/c9-4-1-3(10)2-5(11)6(4)15-7(12)13-14-8(15)16/h1-2H,(H2,12,13)(H,14,16)
InChIKeyYLWIKAZOANZFDX-UHFFFAOYSA-N
MW262.67 g/mol
LogP2.44
Rot. Bonds1

About 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 83087639) has the molecular formula C8H5ClF2N4S and a molecular weight of 262.67 g/mol. Its IUPAC name is 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID83087639
Molecular FormulaC8H5ClF2N4S
Molecular Weight262.67 g/mol
Exact Mass261.99
IUPAC Name3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C8H5ClF2N4S/c9-4-1-3(10)2-5(11)6(4)15-7(12)13-14-8(15)16/h1-2H,(H2,12,13)(H,14,16)
InChIKeyYLWIKAZOANZFDX-UHFFFAOYSA-N
XLogP2.44
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione (CID 83087639) is 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YLWIKAZOANZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2N4S/c9-4-1-3(10)2-5(11)6(4)15-7(12)13-14-8(15)16/h1-2H,(H2,12,13)(H,14,16).
What are the key properties of 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 262.67 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-chloro-4,6-difluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83087639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).