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

C11H13F3N6O — CID 69382046

IUPAC[3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCCCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C11H13F3N6O/c1-2-3-4-5-8-17-9(11(12,13)14)20(18-8)10(21)19-7-15-6-16-19/h6-7H,2-5H2,1H3
InChIKeyNELYXZBVEPCUQE-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.14
Rot. Bonds4

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

[3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 69382046) has the molecular formula C11H13F3N6O and a molecular weight of 302.26 g/mol. Its IUPAC name is [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

Compound Name[3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
PubChem CID69382046
Molecular FormulaC11H13F3N6O
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name[3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
SMILESCCCCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1
InChIInChI=1S/C11H13F3N6O/c1-2-3-4-5-8-17-9(11(12,13)14)20(18-8)10(21)19-7-15-6-16-19/h6-7H,2-5H2,1H3
InChIKeyNELYXZBVEPCUQE-UHFFFAOYSA-N
XLogP2.14
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The IUPAC name of [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 69382046) is [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone.
What is the SMILES notation for [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The canonical SMILES for [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is CCCCCc1nc(C(F)(F)F)n(C(=O)n2cncn2)n1.
What is the InChIKey of [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
The InChIKey is NELYXZBVEPCUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O/c1-2-3-4-5-8-17-9(11(12,13)14)20(18-8)10(21)19-7-15-6-16-19/h6-7H,2-5H2,1H3.
What are the key properties of [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone?
[3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 302.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-pentyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 69382046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).