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

C12H9F3N4O4S2 — CID 18205871

IUPAC5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1n[nH]c(C2CC2)n1
InChIInChI=1S/C12H9F3N4O4S2/c13-12(14,15)25(22,23)7-3-4-9(8(5-7)19(20)21)24-11-16-10(17-18-11)6-1-2-6/h3-6H,1-2H2,(H,16,17,18)
InChIKeyCAOJVAIVFBNTKQ-UHFFFAOYSA-N
MW394.36 g/mol
LogP3.04
Rot. Bonds5

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

5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 18205871) has the molecular formula C12H9F3N4O4S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID18205871
Molecular FormulaC12H9F3N4O4S2
Molecular Weight394.36 g/mol
Exact Mass394.00
IUPAC Name5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1n[nH]c(C2CC2)n1
InChIInChI=1S/C12H9F3N4O4S2/c13-12(14,15)25(22,23)7-3-4-9(8(5-7)19(20)21)24-11-16-10(17-18-11)6-1-2-6/h3-6H,1-2H2,(H,16,17,18)
InChIKeyCAOJVAIVFBNTKQ-UHFFFAOYSA-N
XLogP3.04
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.04
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-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 18205871) is 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Sc1n[nH]c(C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is CAOJVAIVFBNTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O4S2/c13-12(14,15)25(22,23)7-3-4-9(8(5-7)19(20)21)24-11-16-10(17-18-11)6-1-2-6/h3-6H,1-2H2,(H,16,17,18).
What are the key properties of 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 394.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 18205871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).