4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

C12H11ClN4S2 — CID 55071439

IUPAC4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESClCCc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C12H11ClN4S2/c13-3-1-10-5-17(16-15-10)6-11-8-19-12(14-11)9-2-4-18-7-9/h2,4-5,7-8H,1,3,6H2
InChIKeyQUOBEOYBHIFDEN-UHFFFAOYSA-N
MW310.84 g/mol
LogP3.29
Rot. Bonds5

About 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole

4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (PubChem CID 55071439) has the molecular formula C12H11ClN4S2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
PubChem CID55071439
Molecular FormulaC12H11ClN4S2
Molecular Weight310.84 g/mol
Exact Mass310.01
IUPAC Name4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole
SMILESClCCc1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C12H11ClN4S2/c13-3-1-10-5-17(16-15-10)6-11-8-19-12(14-11)9-2-4-18-7-9/h2,4-5,7-8H,1,3,6H2
InChIKeyQUOBEOYBHIFDEN-UHFFFAOYSA-N
XLogP3.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The IUPAC name of 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole (CID 55071439) is 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The canonical SMILES for 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is ClCCc1cn(Cc2csc(-c3ccsc3)n2)nn1.
What is the InChIKey of 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
The InChIKey is QUOBEOYBHIFDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4S2/c13-3-1-10-5-17(16-15-10)6-11-8-19-12(14-11)9-2-4-18-7-9/h2,4-5,7-8H,1,3,6H2.
What are the key properties of 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole?
4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole has a molecular weight of 310.84 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroethyl)triazol-1-yl]methyl]-2-thiophen-3-yl-1,3-thiazole is sourced from PubChem (CID 55071439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).