4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C10H6F4N4O2S — CID 134102006

IUPAC4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCn1nc(C(F)(F)F)n(-c2ccc(F)cc2[N+](=O)[O-])c1=S
InChIInChI=1S/C10H6F4N4O2S/c1-16-9(21)17(8(15-16)10(12,13)14)6-3-2-5(11)4-7(6)18(19)20/h2-4H,1H3
InChIKeyDLEDXZYOHJSBCX-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.01
Rot. Bonds2

About 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione

4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 134102006) has the molecular formula C10H6F4N4O2S and a molecular weight of 322.24 g/mol. Its IUPAC name is 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
PubChem CID134102006
Molecular FormulaC10H6F4N4O2S
Molecular Weight322.24 g/mol
Exact Mass322.01
IUPAC Name4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
SMILESCn1nc(C(F)(F)F)n(-c2ccc(F)cc2[N+](=O)[O-])c1=S
InChIInChI=1S/C10H6F4N4O2S/c1-16-9(21)17(8(15-16)10(12,13)14)6-3-2-5(11)4-7(6)18(19)20/h2-4H,1H3
InChIKeyDLEDXZYOHJSBCX-UHFFFAOYSA-N
XLogP3.01
TPSA65.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 134102006) is 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is Cn1nc(C(F)(F)F)n(-c2ccc(F)cc2[N+](=O)[O-])c1=S.
What is the InChIKey of 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
The InChIKey is DLEDXZYOHJSBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N4O2S/c1-16-9(21)17(8(15-16)10(12,13)14)6-3-2-5(11)4-7(6)18(19)20/h2-4H,1H3.
What are the key properties of 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione?
4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 322.24 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-nitrophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 134102006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).