[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

C6H2BrF3N6O — CID 69385740

IUPAC[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(Br)nc1C(F)(F)F
InChIInChI=1S/C6H2BrF3N6O/c7-4-13-3(6(8,9)10)16(14-4)5(17)15-2-11-1-12-15/h1-2H
InChIKeyUZZDGFKJZGULAM-UHFFFAOYSA-N
MW311.02 g/mol
LogP1.17
Rot. Bonds

About [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone

[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69385740) has the molecular formula C6H2BrF3N6O and a molecular weight of 311.02 g/mol. Its IUPAC name is [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69385740
Molecular FormulaC6H2BrF3N6O
Molecular Weight311.02 g/mol
Exact Mass309.94
IUPAC Name[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(Br)nc1C(F)(F)F
InChIInChI=1S/C6H2BrF3N6O/c7-4-13-3(6(8,9)10)16(14-4)5(17)15-2-11-1-12-15/h1-2H
InChIKeyUZZDGFKJZGULAM-UHFFFAOYSA-N
XLogP1.17
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.02
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69385740) is [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(Br)nc1C(F)(F)F.
What is the InChIKey of [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is UZZDGFKJZGULAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3N6O/c7-4-13-3(6(8,9)10)16(14-4)5(17)15-2-11-1-12-15/h1-2H.
What are the key properties of [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 311.02 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69385740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).