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

C12H7F3N6O — CID 69381450

IUPAC[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C12H7F3N6O/c13-12(14,15)10-18-9(8-4-2-1-3-5-8)19-21(10)11(22)20-7-16-6-17-20/h1-7H
InChIKeyDTMVBQCASDHAFQ-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.07
Rot. Bonds1

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

[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381450) has the molecular formula C12H7F3N6O and a molecular weight of 308.22 g/mol. Its IUPAC name is [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381450
Molecular FormulaC12H7F3N6O
Molecular Weight308.22 g/mol
Exact Mass308.06
IUPAC Name[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C12H7F3N6O/c13-12(14,15)10-18-9(8-4-2-1-3-5-8)19-21(10)11(22)20-7-16-6-17-20/h1-7H
InChIKeyDTMVBQCASDHAFQ-UHFFFAOYSA-N
XLogP2.07
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381450) is [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is DTMVBQCASDHAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N6O/c13-12(14,15)10-18-9(8-4-2-1-3-5-8)19-21(10)11(22)20-7-16-6-17-20/h1-7H.
What are the key properties of [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 308.22 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).