4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole

C9H12F5N3 — CID 87804619

IUPAC4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
SMILESCCc1nnn(C(C)C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3/c1-4-6-7(8(10,11)9(12,13)14)17(5(2)3)16-15-6/h5H,4H2,1-3H3
InChIKeyGHNUXBNOCHHAOV-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.08
Rot. Bonds3

About 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole

4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole (PubChem CID 87804619) has the molecular formula C9H12F5N3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole.

Molecular Properties

Compound Name4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
PubChem CID87804619
Molecular FormulaC9H12F5N3
Molecular Weight257.21 g/mol
Exact Mass257.10
IUPAC Name4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
SMILESCCc1nnn(C(C)C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3/c1-4-6-7(8(10,11)9(12,13)14)17(5(2)3)16-15-6/h5H,4H2,1-3H3
InChIKeyGHNUXBNOCHHAOV-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole
CID 87803610
4-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 87805837
1-propan-2-yl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82206998
(5-tert-butyl-1-propan-2-yltriazol-4-yl)methanol
CID 82206812
4-(2-methylpropyl)-1-propan-2-yl-5-(trichloromethyl)triazole
CID 69381994
(1-propan-2-yl-5-propyltriazol-4-yl)methanamine
CID 82207030
4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 69382460
1-propan-2-yl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803967
4-ethyl-1-methyl-5-(trichloromethyl)triazole
CID 69382532
1-propan-2-yl-5-propyl-4-(trifluoromethyl)triazole
CID 69384944
1-butyl-4-ethyl-5-(trifluoromethyl)triazole
CID 69383139
1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804077

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
The IUPAC name of 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole (CID 87804619) is 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole.
What is the SMILES notation for 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
The canonical SMILES for 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole is CCc1nnn(C(C)C)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
The InChIKey is GHNUXBNOCHHAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N3/c1-4-6-7(8(10,11)9(12,13)14)17(5(2)3)16-15-6/h5H,4H2,1-3H3.
What are the key properties of 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole?
4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole has a molecular weight of 257.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1-propan-2-yltriazole is sourced from PubChem (CID 87804619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).