4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole

C7H7BrN4S — CID 130855443

IUPAC4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole
SMILESBrCc1cn(Cc2csnn2)cn1
InChIInChI=1S/C7H7BrN4S/c8-1-6-2-12(5-9-6)3-7-4-13-11-10-7/h2,4-5H,1,3H2
InChIKeyPEHHBADTROPRTC-UHFFFAOYSA-N
MW259.13 g/mol
LogP1.68
Rot. Bonds3

About 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole

4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole (PubChem CID 130855443) has the molecular formula C7H7BrN4S and a molecular weight of 259.13 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole.

Molecular Properties

Compound Name4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole
PubChem CID130855443
Molecular FormulaC7H7BrN4S
Molecular Weight259.13 g/mol
Exact Mass257.96
IUPAC Name4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole
SMILESBrCc1cn(Cc2csnn2)cn1
InChIInChI=1S/C7H7BrN4S/c8-1-6-2-12(5-9-6)3-7-4-13-11-10-7/h2,4-5H,1,3H2
InChIKeyPEHHBADTROPRTC-UHFFFAOYSA-N
XLogP1.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 51.68
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 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole?
The IUPAC name of 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole (CID 130855443) is 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole.
What is the SMILES notation for 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole?
The canonical SMILES for 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole is BrCc1cn(Cc2csnn2)cn1.
What is the InChIKey of 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole?
The InChIKey is PEHHBADTROPRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4S/c8-1-6-2-12(5-9-6)3-7-4-13-11-10-7/h2,4-5H,1,3H2.
What are the key properties of 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole?
4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole has a molecular weight of 259.13 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)imidazol-1-yl]methyl]thiadiazole is sourced from PubChem (CID 130855443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).