5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

C13H13F3N4O2S — CID 2743229

IUPAC5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H13F3N4O2S/c1-12(2,3)10-17-11(19-18-10)23-9-5-4-7(13(14,15)16)6-8(9)20(21)22/h4-6H,1-3H3,(H,17,18,19)
InChIKeyKFSBEPUXFYDEEC-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.18
Rot. Bonds3

About 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole

5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 2743229) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
PubChem CID2743229
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole
SMILESCC(C)(C)c1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H13F3N4O2S/c1-12(2,3)10-17-11(19-18-10)23-9-5-4-7(13(14,15)16)6-8(9)20(21)22/h4-6H,1-3H3,(H,17,18,19)
InChIKeyKFSBEPUXFYDEEC-UHFFFAOYSA-N
XLogP4.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole (CID 2743229) is 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is CC(C)(C)c1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
The InChIKey is KFSBEPUXFYDEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-12(2,3)10-17-11(19-18-10)23-9-5-4-7(13(14,15)16)6-8(9)20(21)22/h4-6H,1-3H3,(H,17,18,19).
What are the key properties of 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole?
5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 346.33 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 2743229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).