5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C8H5F2N3S — CID 11858273

IUPAC5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1
InChIInChI=1S/C8H5F2N3S/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKeyMICPSAVNAIBPOQ-UHFFFAOYSA-N
MW213.21 g/mol
LogP2.41
Rot. Bonds1

About 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 11858273) has the molecular formula C8H5F2N3S and a molecular weight of 213.21 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID11858273
Molecular FormulaC8H5F2N3S
Molecular Weight213.21 g/mol
Exact Mass213.02
IUPAC Name5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1
InChIInChI=1S/C8H5F2N3S/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKeyMICPSAVNAIBPOQ-UHFFFAOYSA-N
XLogP2.41
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 11858273) is 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Fc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1.
What is the InChIKey of 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is MICPSAVNAIBPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3S/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14).
What are the key properties of 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 213.21 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 11858273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).