3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

C10H8F2N4O2S — CID 107122545

IUPAC3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(F)cc([N+](=O)[O-])c2F)n[nH]c1=S
InChIInChI=1S/C10H8F2N4O2S/c1-2-15-9(13-14-10(15)19)6-3-5(11)4-7(8(6)12)16(17)18/h3-4H,2H2,1H3,(H,14,19)
InChIKeyXZIDOYSVZREUCA-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.81
Rot. Bonds3

About 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 107122545) has the molecular formula C10H8F2N4O2S and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID107122545
Molecular FormulaC10H8F2N4O2S
Molecular Weight286.26 g/mol
Exact Mass286.03
IUPAC Name3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(F)cc([N+](=O)[O-])c2F)n[nH]c1=S
InChIInChI=1S/C10H8F2N4O2S/c1-2-15-9(13-14-10(15)19)6-3-5(11)4-7(8(6)12)16(17)18/h3-4H,2H2,1H3,(H,14,19)
InChIKeyXZIDOYSVZREUCA-UHFFFAOYSA-N
XLogP2.81
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845
4-ethyl-3-(2,3,4,5,6-pentafluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389543
4-ethyl-3-(1-methyl-5-nitroimidazol-2-yl)-1H-1,2,4-triazole-5-thione
CID 10037941
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
2-ethyl-4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methylpyridazin-3-one
CID 82442747
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443081
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
3-(2,5-difluoro-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 107123857
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 113299981
3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2-oxazol-5-amine
CID 107122508

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 107122545) is 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(F)cc([N+](=O)[O-])c2F)n[nH]c1=S.
What is the InChIKey of 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XZIDOYSVZREUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4O2S/c1-2-15-9(13-14-10(15)19)6-3-5(11)4-7(8(6)12)16(17)18/h3-4H,2H2,1H3,(H,14,19).
What are the key properties of 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107122545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).