4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole

C11H12ClN3S — CID 62400086

IUPAC4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole
SMILESClCc1cn(CCSc2ccccc2)nn1
InChIInChI=1S/C11H12ClN3S/c12-8-10-9-15(14-13-10)6-7-16-11-4-2-1-3-5-11/h1-5,9H,6-8H2
InChIKeyVFQNDSYXRURNIU-UHFFFAOYSA-N
MW253.76 g/mol
LogP2.81
Rot. Bonds5

About 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole

4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole (PubChem CID 62400086) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole
PubChem CID62400086
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole
SMILESClCc1cn(CCSc2ccccc2)nn1
InChIInChI=1S/C11H12ClN3S/c12-8-10-9-15(14-13-10)6-7-16-11-4-2-1-3-5-11/h1-5,9H,6-8H2
InChIKeyVFQNDSYXRURNIU-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 52.81
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-(2-phenylsulfanylethyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole (CID 62400086) is 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole is ClCc1cn(CCSc2ccccc2)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole?
The InChIKey is VFQNDSYXRURNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c12-8-10-9-15(14-13-10)6-7-16-11-4-2-1-3-5-11/h1-5,9H,6-8H2.
What are the key properties of 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole?
4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole has a molecular weight of 253.76 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole is sourced from PubChem (CID 62400086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).