3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C11H11F2N3S — CID 115389605

IUPAC3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2cccc(F)c2F)n[nH]c1=S
InChIInChI=1S/C11H11F2N3S/c1-2-16-9(14-15-11(16)17)6-7-4-3-5-8(12)10(7)13/h3-5H,2,6H2,1H3,(H,15,17)
InChIKeyTXNUVPQMNJJNHJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.83
Rot. Bonds3

About 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389605) has the molecular formula C11H11F2N3S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID115389605
Molecular FormulaC11H11F2N3S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(Cc2cccc(F)c2F)n[nH]c1=S
InChIInChI=1S/C11H11F2N3S/c1-2-16-9(14-15-11(16)17)6-7-4-3-5-8(12)10(7)13/h3-5H,2,6H2,1H3,(H,15,17)
InChIKeyTXNUVPQMNJJNHJ-UHFFFAOYSA-N
XLogP2.83
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 115389605) is 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(Cc2cccc(F)c2F)n[nH]c1=S.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TXNUVPQMNJJNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3S/c1-2-16-9(14-15-11(16)17)6-7-4-3-5-8(12)10(7)13/h3-5H,2,6H2,1H3,(H,15,17).
What are the key properties of 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).