5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole

C20H26F2N6 — CID 166383238

IUPAC5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2cccc(C(C)(F)F)c2)n(-c2nc(C)nn2C)n1
InChIInChI=1S/C20H26F2N6/c1-5-6-7-8-12-17-24-18(15-10-9-11-16(13-15)20(3,21)22)28(26-17)19-23-14(2)25-27(19)4/h9-11,13H,5-8,12H2,1-4H3
InChIKeyDKSCBCGKSFFIAN-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.61
Rot. Bonds8

About 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole

5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole (PubChem CID 166383238) has the molecular formula C20H26F2N6 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole
PubChem CID166383238
Molecular FormulaC20H26F2N6
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole
SMILESCCCCCCc1nc(-c2cccc(C(C)(F)F)c2)n(-c2nc(C)nn2C)n1
InChIInChI=1S/C20H26F2N6/c1-5-6-7-8-12-17-24-18(15-10-9-11-16(13-15)20(3,21)22)28(26-17)19-23-14(2)25-27(19)4/h9-11,13H,5-8,12H2,1-4H3
InChIKeyDKSCBCGKSFFIAN-UHFFFAOYSA-N
XLogP4.61
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole?
The IUPAC name of 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole (CID 166383238) is 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole.
What is the SMILES notation for 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole?
The canonical SMILES for 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole is CCCCCCc1nc(-c2cccc(C(C)(F)F)c2)n(-c2nc(C)nn2C)n1.
What is the InChIKey of 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole?
The InChIKey is DKSCBCGKSFFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6/c1-5-6-7-8-12-17-24-18(15-10-9-11-16(13-15)20(3,21)22)28(26-17)19-23-14(2)25-27(19)4/h9-11,13H,5-8,12H2,1-4H3.
What are the key properties of 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole?
5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole has a molecular weight of 388.47 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-difluoroethyl)phenyl]-1-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-hexyl-1,2,4-triazole is sourced from PubChem (CID 166383238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).