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

C15H15ClN4O2S — CID 108728178

IUPAC2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
SMILESCc1ccc(-c2csc3nc(NC(=O)OCCCl)nn23)c(C)c1
InChIInChI=1S/C15H15ClN4O2S/c1-9-3-4-11(10(2)7-9)12-8-23-14-17-13(19-20(12)14)18-15(21)22-6-5-16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,21)
InChIKeyNLEKLBXVBLRYPX-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.86
Rot. Bonds4

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

2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate (PubChem CID 108728178) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
PubChem CID108728178
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
SMILESCc1ccc(-c2csc3nc(NC(=O)OCCCl)nn23)c(C)c1
InChIInChI=1S/C15H15ClN4O2S/c1-9-3-4-11(10(2)7-9)12-8-23-14-17-13(19-20(12)14)18-15(21)22-6-5-16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,21)
InChIKeyNLEKLBXVBLRYPX-UHFFFAOYSA-N
XLogP3.86
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.86
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-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108728228
3-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-1,1-diethylurea
CID 108728180
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
CID 108728181
2-chloroethyl N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate
CID 108728333
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108728212
(E)-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 108752111
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-methyl-4-nitrobenzamide
CID 108728149
N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 108780619
6-(2,4-dimethylphenyl)-N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772329
1-[3-(dimethylamino)propyl]-N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108809934
6-(chloromethyl)-3-(2,4-dimethylphenyl)imidazo[2,1-b][1,3]thiazole
CID 82061936
2-methoxy-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]acetamide
CID 108728076

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate (CID 108728178) is 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate is Cc1ccc(-c2csc3nc(NC(=O)OCCCl)nn23)c(C)c1.
What is the InChIKey of 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
The InChIKey is NLEKLBXVBLRYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-9-3-4-11(10(2)7-9)12-8-23-14-17-13(19-20(12)14)18-15(21)22-6-5-16/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,21).
What are the key properties of 2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate?
2-chloroethyl N-[6-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate has a molecular weight of 350.83 g/mol, XLogP of 3.86, 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-(2,4-dimethylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]carbamate is sourced from PubChem (CID 108728178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).