2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole

C10H11ClN4S — CID 104672958

IUPAC2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole
SMILESCc1cc(-c2nnc(C(C)Cl)s2)c(C)nn1
InChIInChI=1S/C10H11ClN4S/c1-5-4-8(7(3)13-12-5)10-15-14-9(16-10)6(2)11/h4,6H,1-3H3
InChIKeyGNYLPKVTGVDZIF-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.91
Rot. Bonds2

About 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole

2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole (PubChem CID 104672958) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole
PubChem CID104672958
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole
SMILESCc1cc(-c2nnc(C(C)Cl)s2)c(C)nn1
InChIInChI=1S/C10H11ClN4S/c1-5-4-8(7(3)13-12-5)10-15-14-9(16-10)6(2)11/h4,6H,1-3H3
InChIKeyGNYLPKVTGVDZIF-UHFFFAOYSA-N
XLogP2.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole (CID 104672958) is 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole is Cc1cc(-c2nnc(C(C)Cl)s2)c(C)nn1.
What is the InChIKey of 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole?
The InChIKey is GNYLPKVTGVDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-5-4-8(7(3)13-12-5)10-15-14-9(16-10)6(2)11/h4,6H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole has a molecular weight of 254.75 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 104672958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).