1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole

C17H31F2N3 — CID 126500044

IUPAC1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
SMILESCCCCCCC(CCCCCC)c1ncn(CC(F)F)n1
InChIInChI=1S/C17H31F2N3/c1-3-5-7-9-11-15(12-10-8-6-4-2)17-20-14-22(21-17)13-16(18)19/h14-16H,3-13H2,1-2H3
InChIKeyQUWPCGZLUDOLEU-UHFFFAOYSA-N
MW315.45 g/mol
LogP5.57
Rot. Bonds13

About 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole

1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole (PubChem CID 126500044) has the molecular formula C17H31F2N3 and a molecular weight of 315.45 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
PubChem CID126500044
Molecular FormulaC17H31F2N3
Molecular Weight315.45 g/mol
Exact Mass315.25
IUPAC Name1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole
SMILESCCCCCCC(CCCCCC)c1ncn(CC(F)F)n1
InChIInChI=1S/C17H31F2N3/c1-3-5-7-9-11-15(12-10-8-6-4-2)17-20-14-22(21-17)13-16(18)19/h14-16H,3-13H2,1-2H3
InChIKeyQUWPCGZLUDOLEU-UHFFFAOYSA-N
XLogP5.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole (CID 126500044) is 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole is CCCCCCC(CCCCCC)c1ncn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole?
The InChIKey is QUWPCGZLUDOLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2N3/c1-3-5-7-9-11-15(12-10-8-6-4-2)17-20-14-22(21-17)13-16(18)19/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole?
1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole has a molecular weight of 315.45 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-tridecan-7-yl-1,2,4-triazole is sourced from PubChem (CID 126500044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).