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

C4H6ClN3S — CID 59755600

IUPAC4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCl
InChIInChI=1S/C4H6ClN3S/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9)
InChIKeyBELGLHPDJUGCKB-UHFFFAOYSA-N
MW163.63 g/mol
LogP1.45
Rot. Bonds1

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

4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 59755600) has the molecular formula C4H6ClN3S and a molecular weight of 163.63 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID59755600
Molecular FormulaC4H6ClN3S
Molecular Weight163.63 g/mol
Exact Mass163.00
IUPAC Name4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCl
InChIInChI=1S/C4H6ClN3S/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9)
InChIKeyBELGLHPDJUGCKB-UHFFFAOYSA-N
XLogP1.45
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.63
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 59755600) is 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CCl.
What is the InChIKey of 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BELGLHPDJUGCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3S/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9).
What are the key properties of 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 163.63 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 59755600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).