4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole

C8H10F5N3 — CID 87804986

IUPAC4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
SMILESCCCCc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5N3/c1-2-3-4-5-6(15-16-14-5)7(9,10)8(11,12)13/h2-4H2,1H3,(H,14,15,16)
InChIKeyQBMRXJYBJWJDOC-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.80
Rot. Bonds4

About 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole

4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole (PubChem CID 87804986) has the molecular formula C8H10F5N3 and a molecular weight of 243.18 g/mol. Its IUPAC name is 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole.

Molecular Properties

Compound Name4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
PubChem CID87804986
Molecular FormulaC8H10F5N3
Molecular Weight243.18 g/mol
Exact Mass243.08
IUPAC Name4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
SMILESCCCCc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5N3/c1-2-3-4-5-6(15-16-14-5)7(9,10)8(11,12)13/h2-4H2,1H3,(H,14,15,16)
InChIKeyQBMRXJYBJWJDOC-UHFFFAOYSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.80
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 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The IUPAC name of 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole (CID 87804986) is 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole.
What is the SMILES notation for 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The canonical SMILES for 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole is CCCCc1n[nH]nc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The InChIKey is QBMRXJYBJWJDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5N3/c1-2-3-4-5-6(15-16-14-5)7(9,10)8(11,12)13/h2-4H2,1H3,(H,14,15,16).
What are the key properties of 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole has a molecular weight of 243.18 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole is sourced from PubChem (CID 87804986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).