5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole

C9H12F5N3 — CID 150407449

IUPAC5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole
SMILESCCCCCn1nncc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3/c1-2-3-4-5-17-7(6-15-16-17)8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyHFBNQAJBXFPYJN-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.12
Rot. Bonds5

About 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole

5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole (PubChem CID 150407449) has the molecular formula C9H12F5N3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole.

Molecular Properties

Compound Name5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole
PubChem CID150407449
Molecular FormulaC9H12F5N3
Molecular Weight257.21 g/mol
Exact Mass257.10
IUPAC Name5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole
SMILESCCCCCn1nncc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3/c1-2-3-4-5-17-7(6-15-16-17)8(10,11)9(12,13)14/h6H,2-5H2,1H3
InChIKeyHFBNQAJBXFPYJN-UHFFFAOYSA-N
XLogP3.12
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole?
The IUPAC name of 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole (CID 150407449) is 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole.
What is the SMILES notation for 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole?
The canonical SMILES for 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole is CCCCCn1nncc1C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole?
The InChIKey is HFBNQAJBXFPYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N3/c1-2-3-4-5-17-7(6-15-16-17)8(10,11)9(12,13)14/h6H,2-5H2,1H3.
What are the key properties of 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole?
5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole has a molecular weight of 257.21 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,2-pentafluoroethyl)-1-pentyltriazole is sourced from PubChem (CID 150407449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).