3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H11FN4O2S — CID 115391594

IUPAC3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cc(F)cc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C11H11FN4O2S/c1-6(2)15-10(13-14-11(15)19)7-3-8(12)5-9(4-7)16(17)18/h3-6H,1-2H3,(H,14,19)
InChIKeyHSLXEKVXWZTNTL-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.24
Rot. Bonds3

About 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115391594) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115391594
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cc(F)cc([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C11H11FN4O2S/c1-6(2)15-10(13-14-11(15)19)7-3-8(12)5-9(4-7)16(17)18/h3-6H,1-2H3,(H,14,19)
InChIKeyHSLXEKVXWZTNTL-UHFFFAOYSA-N
XLogP3.24
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.24
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-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115391575
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
3-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 104639086
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
3-(4-bromo-2,6-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300114
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300569
3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 115399376
3-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 82815406
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115391594) is 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2cc(F)cc([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HSLXEKVXWZTNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c1-6(2)15-10(13-14-11(15)19)7-3-8(12)5-9(4-7)16(17)18/h3-6H,1-2H3,(H,14,19).
What are the key properties of 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).