2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate

C13H10ClFN4O2S — CID 108728333

IUPAC2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
SMILESO=C(Nc1nc2scc(-c3ccc(F)cc3)n2n1)OCCCl
InChIInChI=1S/C13H10ClFN4O2S/c14-5-6-21-13(20)17-11-16-12-19(18-11)10(7-22-12)8-1-3-9(15)4-2-8/h1-4,7H,5-6H2,(H,17,18,20)
InChIKeyOFVGEIAWJIIYGO-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.38
Rot. Bonds4

About 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate

2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate (PubChem CID 108728333) has the molecular formula C13H10ClFN4O2S and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
PubChem CID108728333
Molecular FormulaC13H10ClFN4O2S
Molecular Weight340.77 g/mol
Exact Mass340.02
IUPAC Name2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
SMILESO=C(Nc1nc2scc(-c3ccc(F)cc3)n2n1)OCCCl
InChIInChI=1S/C13H10ClFN4O2S/c14-5-6-21-13(20)17-11-16-12-19(18-11)10(7-22-12)8-1-3-9(15)4-2-8/h1-4,7H,5-6H2,(H,17,18,20)
InChIKeyOFVGEIAWJIIYGO-UHFFFAOYSA-N
XLogP3.38
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321
2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
CID 108728178
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-phenoxybutanamide
CID 108752294
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methylphenoxy)propanamide
CID 108811234
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalene-1-carboxamide
CID 108752306
N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108752985
2-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108729063
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]cyclohexanecarboxamide
CID 108752199
2-methylpropyl N-(6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)carbamate
CID 108727855
2-(3,5-dimethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728379
2-(2,4-dichlorophenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108752290
2-(2-ethylphenoxy)-N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728300

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate (CID 108728333) is 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate is O=C(Nc1nc2scc(-c3ccc(F)cc3)n2n1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
The InChIKey is OFVGEIAWJIIYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2S/c14-5-6-21-13(20)17-11-16-12-19(18-11)10(7-22-12)8-1-3-9(15)4-2-8/h1-4,7H,5-6H2,(H,17,18,20).
What are the key properties of 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate has a molecular weight of 340.77 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate is sourced from PubChem (CID 108728333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).