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

C9H12F5N3 — CID 87806000

IUPAC1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole
SMILESCCn1nnc(C(F)(F)C(F)(F)F)c1C(C)C
InChIInChI=1S/C9H12F5N3/c1-4-17-6(5(2)3)7(15-16-17)8(10,11)9(12,13)14/h5H,4H2,1-3H3
InChIKeyCDUNSEKVKRJZMP-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.08
Rot. Bonds3

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

1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole (PubChem CID 87806000) has the molecular formula C9H12F5N3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole.

Molecular Properties

Compound Name1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole
PubChem CID87806000
Molecular FormulaC9H12F5N3
Molecular Weight257.21 g/mol
Exact Mass257.10
IUPAC Name1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole
SMILESCCn1nnc(C(F)(F)C(F)(F)F)c1C(C)C
InChIInChI=1S/C9H12F5N3/c1-4-17-6(5(2)3)7(15-16-17)8(10,11)9(12,13)14/h5H,4H2,1-3H3
InChIKeyCDUNSEKVKRJZMP-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

1-ethyl-4,5-di(propan-2-yl)triazole
CID 69387515
4-chloro-1-ethyl-5-propan-2-yltriazole
CID 69386355
4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
CID 87804250
1-ethyl-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)triazole
CID 87804077
5-propan-2-yl-1-propyl-4-(trichloromethyl)triazole
CID 69382654
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
1-ethyl-5-(1,1,2,2,2-pentafluoroethyl)tetrazole
CID 87664808
1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803867
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-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 87804221
1-hexyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propyltriazole
CID 87804159

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole?
The IUPAC name of 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole (CID 87806000) is 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole.
What is the SMILES notation for 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole?
The canonical SMILES for 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole is CCn1nnc(C(F)(F)C(F)(F)F)c1C(C)C.
What is the InChIKey of 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole?
The InChIKey is CDUNSEKVKRJZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N3/c1-4-17-6(5(2)3)7(15-16-17)8(10,11)9(12,13)14/h5H,4H2,1-3H3.
What are the key properties of 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole?
1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-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 1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole is sourced from PubChem (CID 87806000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).