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

C8H8ClN3S — CID 62402123

IUPAC4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole
SMILESClCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C8H8ClN3S/c9-4-7-5-12(11-10-7)6-8-2-1-3-13-8/h1-3,5H,4,6H2
InChIKeyBASYBVFXGHMUSW-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.13
Rot. Bonds3

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

4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole (PubChem CID 62402123) has the molecular formula C8H8ClN3S and a molecular weight of 213.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole
PubChem CID62402123
Molecular FormulaC8H8ClN3S
Molecular Weight213.69 g/mol
Exact Mass213.01
IUPAC Name4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole
SMILESClCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C8H8ClN3S/c9-4-7-5-12(11-10-7)6-8-2-1-3-13-8/h1-3,5H,4,6H2
InChIKeyBASYBVFXGHMUSW-UHFFFAOYSA-N
XLogP2.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.13
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-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole (CID 62402123) is 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole is ClCc1cn(Cc2cccs2)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole?
The InChIKey is BASYBVFXGHMUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S/c9-4-7-5-12(11-10-7)6-8-2-1-3-13-8/h1-3,5H,4,6H2.
What are the key properties of 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole?
4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole has a molecular weight of 213.69 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(thiophen-2-ylmethyl)triazole is sourced from PubChem (CID 62402123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).