5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole

C11H9F3N4O4S2 — CID 18283118

IUPAC5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESCCc1nc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H9F3N4O4S2/c1-2-9-15-10(17-16-9)23-8-4-3-6(5-7(8)18(19)20)24(21,22)11(12,13)14/h3-5H,2H2,1H3,(H,15,16,17)
InChIKeyWIDNNGHEVZUXAK-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.72
Rot. Bonds5

About 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole

5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 18283118) has the molecular formula C11H9F3N4O4S2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID18283118
Molecular FormulaC11H9F3N4O4S2
Molecular Weight382.35 g/mol
Exact Mass382.00
IUPAC Name5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESCCc1nc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C11H9F3N4O4S2/c1-2-9-15-10(17-16-9)23-8-4-3-6(5-7(8)18(19)20)24(21,22)11(12,13)14/h3-5H,2H2,1H3,(H,15,16,17)
InChIKeyWIDNNGHEVZUXAK-UHFFFAOYSA-N
XLogP2.72
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 18283118) is 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole is CCc1nc(Sc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is WIDNNGHEVZUXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O4S2/c1-2-9-15-10(17-16-9)23-8-4-3-6(5-7(8)18(19)20)24(21,22)11(12,13)14/h3-5H,2H2,1H3,(H,15,16,17).
What are the key properties of 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 382.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 18283118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).