3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole

C10H3F6N5O4S — CID 2798515

IUPAC3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H3F6N5O4S/c11-9(12,13)3-1-4(20(22)23)6(5(2-3)21(24)25)26-8-17-7(18-19-8)10(14,15)16/h1-2H,(H,17,18,19)
InChIKeyVMGMYZKRAXHYGD-UHFFFAOYSA-N
MW403.22 g/mol
LogP3.81
Rot. Bonds4

About 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole

3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 2798515) has the molecular formula C10H3F6N5O4S and a molecular weight of 403.22 g/mol. Its IUPAC name is 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID2798515
Molecular FormulaC10H3F6N5O4S
Molecular Weight403.22 g/mol
Exact Mass402.98
IUPAC Name3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C10H3F6N5O4S/c11-9(12,13)3-1-4(20(22)23)6(5(2-3)21(24)25)26-8-17-7(18-19-8)10(14,15)16/h1-2H,(H,17,18,19)
InChIKeyVMGMYZKRAXHYGD-UHFFFAOYSA-N
XLogP3.81
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 53.81
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 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 2798515) is 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is VMGMYZKRAXHYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6N5O4S/c11-9(12,13)3-1-4(20(22)23)6(5(2-3)21(24)25)26-8-17-7(18-19-8)10(14,15)16/h1-2H,(H,17,18,19).
What are the key properties of 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 403.22 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 2798515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).