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

C8H8BrClN4S — CID 130743853

IUPAC2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESCn1ncc(-c2nnc(CCCl)s2)c1Br
InChIInChI=1S/C8H8BrClN4S/c1-14-7(9)5(4-11-14)8-13-12-6(15-8)2-3-10/h4H,2-3H2,1H3
InChIKeyCSCYHDKXAKBMAS-UHFFFAOYSA-N
MW307.60 g/mol
LogP2.48
Rot. Bonds3

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

2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (PubChem CID 130743853) has the molecular formula C8H8BrClN4S and a molecular weight of 307.60 g/mol. Its IUPAC name is 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
PubChem CID130743853
Molecular FormulaC8H8BrClN4S
Molecular Weight307.60 g/mol
Exact Mass305.93
IUPAC Name2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
SMILESCn1ncc(-c2nnc(CCCl)s2)c1Br
InChIInChI=1S/C8H8BrClN4S/c1-14-7(9)5(4-11-14)8-13-12-6(15-8)2-3-10/h4H,2-3H2,1H3
InChIKeyCSCYHDKXAKBMAS-UHFFFAOYSA-N
XLogP2.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.60
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(5-bromo-1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
CID 130743810
[5-(5-iodo-1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
CID 131107739
2-(3-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 107958085
2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 79996522
2-(2-bromo-3-methylphenyl)-5-(3-chloropropyl)-1,3,4-thiadiazole
CID 107984191
5-bromo-4-(chloromethyl)-1-methylpyrazole
CID 130718364
4-chloro-3-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]phenol
CID 106503495
2-(2-chloroethyl)-5-(4-methylsulfanylphenyl)-1,3,4-thiadiazole
CID 79206364
2-(2-chloroethyl)-5-(4-methylthiophen-2-yl)-1,3,4-thiadiazole
CID 130978362
methyl 4-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-methylpyrazole-5-carboxylate
CID 90383512
2-(2-chloroethyl)-5-quinoxalin-5-yl-1,3,4-thiadiazole
CID 113433279
2-(2-chloroethyl)-5-(3-chloro-4-iodophenyl)-1,3,4-thiadiazole
CID 103213271

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole (CID 130743853) is 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is Cn1ncc(-c2nnc(CCCl)s2)c1Br.
What is the InChIKey of 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
The InChIKey is CSCYHDKXAKBMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClN4S/c1-14-7(9)5(4-11-14)8-13-12-6(15-8)2-3-10/h4H,2-3H2,1H3.
What are the key properties of 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole?
2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole has a molecular weight of 307.60 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylpyrazol-4-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 130743853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).