3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

C5H8ClN3S — CID 23462213

IUPAC3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(CCl)n1C
InChIInChI=1S/C5H8ClN3S/c1-9-4(3-6)7-8-5(9)10-2/h3H2,1-2H3
InChIKeyWFNJKZOSOLKENS-UHFFFAOYSA-N
MW177.66 g/mol
LogP1.28
Rot. Bonds2

About 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 23462213) has the molecular formula C5H8ClN3S and a molecular weight of 177.66 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID23462213
Molecular FormulaC5H8ClN3S
Molecular Weight177.66 g/mol
Exact Mass177.01
IUPAC Name3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(CCl)n1C
InChIInChI=1S/C5H8ClN3S/c1-9-4(3-6)7-8-5(9)10-2/h3H2,1-2H3
InChIKeyWFNJKZOSOLKENS-UHFFFAOYSA-N
XLogP1.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.66
LogP ≤ 51.28
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 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 23462213) is 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(CCl)n1C.
What is the InChIKey of 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is WFNJKZOSOLKENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3S/c1-9-4(3-6)7-8-5(9)10-2/h3H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 177.66 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 23462213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).