1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole

C7H8F5N3 — CID 87804077

IUPAC1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCCn1nnc(C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5N3/c1-3-15-5(4(2)13-14-15)6(8,9)7(10,11)12/h3H2,1-2H3
InChIKeyUZZLEFBZEUMLPF-UHFFFAOYSA-N
MW229.15 g/mol
LogP2.26
Rot. Bonds2

About 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole

1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole (PubChem CID 87804077) has the molecular formula C7H8F5N3 and a molecular weight of 229.15 g/mol. Its IUPAC name is 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole.

Molecular Properties

Compound Name1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
PubChem CID87804077
Molecular FormulaC7H8F5N3
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
SMILESCCn1nnc(C)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5N3/c1-3-15-5(4(2)13-14-15)6(8,9)7(10,11)12/h3H2,1-2H3
InChIKeyUZZLEFBZEUMLPF-UHFFFAOYSA-N
XLogP2.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
CID 69381537
1,4-Diethyl-5-(trifluoromethyl)triazole
CID 69381899
1-Hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
CID 69381948
1-Butyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382054
4-Ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382183
4-Butyl-1-ethyl-5-(trifluoromethyl)triazole
CID 69382211
5-Butyl-1-ethyl-4-(trifluoromethyl)triazole
CID 69382246
1-Hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382278
5-Butyl-1-methyl-4-(trifluoromethyl)triazole
CID 69382442
1-Methyl-5-propyl-4-(trifluoromethyl)triazole
CID 69382531
5-Butyl-1-propyl-4-(trifluoromethyl)triazole
CID 69382550
1-Ethyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382753

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The IUPAC name of 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole (CID 87804077) is 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole.
What is the SMILES notation for 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The canonical SMILES for 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole is CCn1nnc(C)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
The InChIKey is UZZLEFBZEUMLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3/c1-3-15-5(4(2)13-14-15)6(8,9)7(10,11)12/h3H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole?
1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole has a molecular weight of 229.15 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole is sourced from PubChem (CID 87804077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).