4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole

C9H10ClN3S — CID 62400654

IUPAC4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole
SMILESClCCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C9H10ClN3S/c10-4-3-8-6-13(12-11-8)7-9-2-1-5-14-9/h1-2,5-6H,3-4,7H2
InChIKeyYWBIWWARUVLRLB-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.17
Rot. Bonds4

About 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole

4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole (PubChem CID 62400654) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole
PubChem CID62400654
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole
SMILESClCCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C9H10ClN3S/c10-4-3-8-6-13(12-11-8)7-9-2-1-5-14-9/h1-2,5-6H,3-4,7H2
InChIKeyYWBIWWARUVLRLB-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole (CID 62400654) is 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole is ClCCc1cn(Cc2cccs2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole?
The InChIKey is YWBIWWARUVLRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c10-4-3-8-6-13(12-11-8)7-9-2-1-5-14-9/h1-2,5-6H,3-4,7H2.
What are the key properties of 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole?
4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole has a molecular weight of 227.72 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(thiophen-2-ylmethyl)triazole is sourced from PubChem (CID 62400654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).