3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole

C6H4F7N3 — CID 59585171

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H4F7N3/c1-2-14-3(16-15-2)4(7,8)5(9,10)6(11,12)13/h1H3,(H,14,15,16)
InChIKeyTWARALJYNYWEQI-UHFFFAOYSA-N
MW251.11 g/mol
LogP2.40
Rot. Bonds2

About 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole

3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 59585171) has the molecular formula C6H4F7N3 and a molecular weight of 251.11 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole
PubChem CID59585171
Molecular FormulaC6H4F7N3
Molecular Weight251.11 g/mol
Exact Mass251.03
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C6H4F7N3/c1-2-14-3(16-15-2)4(7,8)5(9,10)6(11,12)13/h1H3,(H,14,15,16)
InChIKeyTWARALJYNYWEQI-UHFFFAOYSA-N
XLogP2.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole (CID 59585171) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is TWARALJYNYWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F7N3/c1-2-14-3(16-15-2)4(7,8)5(9,10)6(11,12)13/h1H3,(H,14,15,16).
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 251.11 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 59585171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).