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

C7H2F6N6O — CID 87804690

IUPAC[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C7H2F6N6O/c8-6(9,10)3-16-4(7(11,12)13)19(17-3)5(20)18-2-14-1-15-18/h1-2H
InChIKeyMZQNYQBMOUQVRF-UHFFFAOYSA-N
MW300.12 g/mol
LogP1.42
Rot. Bonds

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

[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 87804690) has the molecular formula C7H2F6N6O and a molecular weight of 300.12 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID87804690
Molecular FormulaC7H2F6N6O
Molecular Weight300.12 g/mol
Exact Mass300.02
IUPAC Name[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C7H2F6N6O/c8-6(9,10)3-16-4(7(11,12)13)19(17-3)5(20)18-2-14-1-15-18/h1-2H
InChIKeyMZQNYQBMOUQVRF-UHFFFAOYSA-N
XLogP1.42
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 87804690) is [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is MZQNYQBMOUQVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F6N6O/c8-6(9,10)3-16-4(7(11,12)13)19(17-3)5(20)18-2-14-1-15-18/h1-2H.
What are the key properties of [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 300.12 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 87804690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).