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

C12H15F3N6O — CID 69382735

IUPAC[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCCCCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C12H15F3N6O/c1-2-3-4-5-6-9-18-10(12(13,14)15)21(19-9)11(22)20-8-16-7-17-20/h7-8H,2-6H2,1H3
InChIKeyMOLNNEWNOFXAEL-UHFFFAOYSA-N
MW316.29 g/mol
LogP2.53
Rot. Bonds5

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

[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382735) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69382735
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCCCCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C12H15F3N6O/c1-2-3-4-5-6-9-18-10(12(13,14)15)21(19-9)11(22)20-8-16-7-17-20/h7-8H,2-6H2,1H3
InChIKeyMOLNNEWNOFXAEL-UHFFFAOYSA-N
XLogP2.53
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69382391
(5-tert-butyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382610
(3-fluoro-5-hexyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69382461
(5-methyl-3-propyl-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381587
5-hexyl-1-(1,2,4-triazole-1-carbonyl)-1,2,4-triazole-3-carbonitrile
CID 69384641
1-(1,2,4-triazol-1-yl)octadecan-1-one
CID 550756
[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-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 87804434
[3-(2-methylpropyl)-5-phenyl-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69384777
[3-benzyl-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69381260
(5-ethyl-4H-pyridazin-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 142259709
2,4-dioctadecyl-1,3,5-triazine
CID 91537200

Frequently Asked Questions

What is the IUPAC name of [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69382735) is [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CCCCCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is MOLNNEWNOFXAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c1-2-3-4-5-6-9-18-10(12(13,14)15)21(19-9)11(22)20-8-16-7-17-20/h7-8H,2-6H2,1H3.
What are the key properties of [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 316.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).