2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole

C7H7ClN4S — CID 80618712

IUPAC2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole
SMILESCc1cnn(-c2nnc(CCl)s2)c1
InChIInChI=1S/C7H7ClN4S/c1-5-3-9-12(4-5)7-11-10-6(2-8)13-7/h3-4H,2H2,1H3
InChIKeyUTDYOVDBULDKHH-UHFFFAOYSA-N
MW214.68 g/mol
LogP1.77
Rot. Bonds2

About 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole

2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole (PubChem CID 80618712) has the molecular formula C7H7ClN4S and a molecular weight of 214.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole
PubChem CID80618712
Molecular FormulaC7H7ClN4S
Molecular Weight214.68 g/mol
Exact Mass214.01
IUPAC Name2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole
SMILESCc1cnn(-c2nnc(CCl)s2)c1
InChIInChI=1S/C7H7ClN4S/c1-5-3-9-12(4-5)7-11-10-6(2-8)13-7/h3-4H,2H2,1H3
InChIKeyUTDYOVDBULDKHH-UHFFFAOYSA-N
XLogP1.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.68
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-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 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole (CID 80618712) is 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole is Cc1cnn(-c2nnc(CCl)s2)c1.
What is the InChIKey of 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole?
The InChIKey is UTDYOVDBULDKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4S/c1-5-3-9-12(4-5)7-11-10-6(2-8)13-7/h3-4H,2H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole?
2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole has a molecular weight of 214.68 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-methylpyrazol-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 80618712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).