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

C4H6ClN3S — CID 59755573

IUPAC3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CCl)n[nH]c1=S
InChIInChI=1S/C4H6ClN3S/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyPGCHQIWVCURLAA-UHFFFAOYSA-N
MW163.63 g/mol
LogP1.22
Rot. Bonds1

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

3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 59755573) has the molecular formula C4H6ClN3S and a molecular weight of 163.63 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID59755573
Molecular FormulaC4H6ClN3S
Molecular Weight163.63 g/mol
Exact Mass163.00
IUPAC Name3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CCl)n[nH]c1=S
InChIInChI=1S/C4H6ClN3S/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKeyPGCHQIWVCURLAA-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 59755573) is 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CCl)n[nH]c1=S.
What is the InChIKey of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PGCHQIWVCURLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3S/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9).
What are the key properties of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 163.63 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 59755573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).