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

C13H9F3N6O — CID 69381202

IUPAC[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(Cc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)11-19-10(6-9-4-2-1-3-5-9)20-22(11)12(23)21-8-17-7-18-21/h1-5,7-8H,6H2
InChIKeyOJNMPSRTVHVFOG-UHFFFAOYSA-N
MW322.25 g/mol
LogP2.00
Rot. Bonds2

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

[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69381202) has the molecular formula C13H9F3N6O and a molecular weight of 322.25 g/mol. Its IUPAC name is [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69381202
Molecular FormulaC13H9F3N6O
Molecular Weight322.25 g/mol
Exact Mass322.08
IUPAC Name[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESO=C(n1cncn1)n1nc(Cc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C13H9F3N6O/c14-13(15,16)11-19-10(6-9-4-2-1-3-5-9)20-22(11)12(23)21-8-17-7-18-21/h1-5,7-8H,6H2
InChIKeyOJNMPSRTVHVFOG-UHFFFAOYSA-N
XLogP2.00
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-benzyl-5-tert-butyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69386688
[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391
[3-(2-methylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384200
[3-benzyl-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381260
[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382735
[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385740
[5-benzyl-3-(1,1,2,2,2-pentachloroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382464
(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382610
[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384777
(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381587
[5-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69383278
[5-(1,1,2,2,2-pentachloroethyl)-3-(trichloromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87803275

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69381202) is [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is O=C(n1cncn1)n1nc(Cc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is OJNMPSRTVHVFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6O/c14-13(15,16)11-19-10(6-9-4-2-1-3-5-9)20-22(11)12(23)21-8-17-7-18-21/h1-5,7-8H,6H2.
What are the key properties of [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 322.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69381202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).