1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole

C6H5Cl5FN3 — CID 87804221

IUPAC1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C6H5Cl5FN3/c1-2-15-4(12)3(13-14-15)5(7,8)6(9,10)11/h2H2,1H3
InChIKeyBYJXVYNDZGFRTC-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.44
Rot. Bonds2

About 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole

1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole (PubChem CID 87804221) has the molecular formula C6H5Cl5FN3 and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole.

Molecular Properties

Compound Name1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole
PubChem CID87804221
Molecular FormulaC6H5Cl5FN3
Molecular Weight315.39 g/mol
Exact Mass312.89
IUPAC Name1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole
SMILESCCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1F
InChIInChI=1S/C6H5Cl5FN3/c1-2-15-4(12)3(13-14-15)5(7,8)6(9,10)11/h2H2,1H3
InChIKeyBYJXVYNDZGFRTC-UHFFFAOYSA-N
XLogP3.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-diethyl-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 69388577
1-ethyl-4-(trichloromethyl)-5-(trifluoromethyl)triazole
CID 87803867
4-(1,1,2,2,2-pentachloroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-propyltriazole
CID 87804685
5-(1,1,2,2,2-pentachloroethyl)-1-propyl-4-(trichloromethyl)triazole
CID 87804301
4-tert-butyl-5-chloro-1-ethyltriazole
CID 69383937
1-butyl-5-(2-methylpropyl)-4-(1,1,2,2,2-pentachloroethyl)triazole
CID 69386230
1-ethyl-4-(1,1,2,2,2-pentafluoroethyl)-5-propan-2-yltriazole
CID 87806000
5-(2,2-dimethylpropyl)-4-(1,1,2,2,2-pentachloroethyl)-1-propan-2-yltriazole
CID 69388078
1-ethyl-4-propyl-5-(trichloromethyl)triazole
CID 69382017
5-chloro-1-propyl-4-(trifluoromethyl)triazole
CID 69384889
4-chloro-1-ethyl-5-propan-2-yltriazole
CID 69386355
4-chloro-1-ethyl-5-methyltriazole
CID 69381931

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole?
The IUPAC name of 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole (CID 87804221) is 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole.
What is the SMILES notation for 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole?
The canonical SMILES for 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole is CCn1nnc(C(Cl)(Cl)C(Cl)(Cl)Cl)c1F.
What is the InChIKey of 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole?
The InChIKey is BYJXVYNDZGFRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl5FN3/c1-2-15-4(12)3(13-14-15)5(7,8)6(9,10)11/h2H2,1H3.
What are the key properties of 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole?
1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole has a molecular weight of 315.39 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-4-(1,1,2,2,2-pentachloroethyl)triazole is sourced from PubChem (CID 87804221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).