3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole

C7H8ClN5S — CID 131003112

IUPAC3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole
SMILESCC(Cl)c1cn(Cc2cnsn2)nn1
InChIInChI=1S/C7H8ClN5S/c1-5(8)7-4-13(12-10-7)3-6-2-9-14-11-6/h2,4-5H,3H2,1H3
InChIKeyKAEIVPSKHDITQK-UHFFFAOYSA-N
MW229.70 g/mol
LogP1.48
Rot. Bonds3

About 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole

3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole (PubChem CID 131003112) has the molecular formula C7H8ClN5S and a molecular weight of 229.70 g/mol. Its IUPAC name is 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole
PubChem CID131003112
Molecular FormulaC7H8ClN5S
Molecular Weight229.70 g/mol
Exact Mass229.02
IUPAC Name3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole
SMILESCC(Cl)c1cn(Cc2cnsn2)nn1
InChIInChI=1S/C7H8ClN5S/c1-5(8)7-4-13(12-10-7)3-6-2-9-14-11-6/h2,4-5H,3H2,1H3
InChIKeyKAEIVPSKHDITQK-UHFFFAOYSA-N
XLogP1.48
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.70
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole (CID 131003112) is 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole is CC(Cl)c1cn(Cc2cnsn2)nn1.
What is the InChIKey of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole?
The InChIKey is KAEIVPSKHDITQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5S/c1-5(8)7-4-13(12-10-7)3-6-2-9-14-11-6/h2,4-5H,3H2,1H3.
What are the key properties of 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole?
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole has a molecular weight of 229.70 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,2,5-thiadiazole is sourced from PubChem (CID 131003112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).