4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole

C9H10ClN3S — CID 62401221

IUPAC4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESClCCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C9H10ClN3S/c10-3-1-9-6-13(12-11-9)5-8-2-4-14-7-8/h2,4,6-7H,1,3,5H2
InChIKeyWNFPCWNDPZWDQC-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.17
Rot. Bonds4

About 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole

4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole (PubChem CID 62401221) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole
PubChem CID62401221
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole
SMILESClCCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C9H10ClN3S/c10-3-1-9-6-13(12-11-9)5-8-2-4-14-7-8/h2,4,6-7H,1,3,5H2
InChIKeyWNFPCWNDPZWDQC-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole (CID 62401221) is 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole is ClCCc1cn(Cc2ccsc2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole?
The InChIKey is WNFPCWNDPZWDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c10-3-1-9-6-13(12-11-9)5-8-2-4-14-7-8/h2,4,6-7H,1,3,5H2.
What are the key properties of 4-(2-chloroethyl)-1-(thiophen-3-ylmethyl)triazole?
4-(2-chloroethyl)-1-(thiophen-3-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-3-ylmethyl)triazole is sourced from PubChem (CID 62401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).