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

C8H4BrN5S — CID 64623509

IUPAC2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(-n2nnc3ccccc32)s1
InChIInChI=1S/C8H4BrN5S/c9-7-11-12-8(15-7)14-6-4-2-1-3-5(6)10-13-14/h1-4H
InChIKeyXIBYXRWLXIZYDG-UHFFFAOYSA-N
MW282.13 g/mol
LogP2.03
Rot. Bonds1

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

2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole (PubChem CID 64623509) has the molecular formula C8H4BrN5S and a molecular weight of 282.13 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
PubChem CID64623509
Molecular FormulaC8H4BrN5S
Molecular Weight282.13 g/mol
Exact Mass280.94
IUPAC Name2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(-n2nnc3ccccc32)s1
InChIInChI=1S/C8H4BrN5S/c9-7-11-12-8(15-7)14-6-4-2-1-3-5(6)10-13-14/h1-4H
InChIKeyXIBYXRWLXIZYDG-UHFFFAOYSA-N
XLogP2.03
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(benzotriazol-1-yl)-5-bromo-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

Related Compounds

2-(benzotriazol-1-yl)-4-chloro-5-(chloromethyl)-1,3-thiazole
CID 80688149
1-(5-iodothiophen-2-yl)benzotriazole
CID 139191478
1-(1H-indazol-3-yl)benzotriazole
CID 45104174
1-(5-bromo-1H-indazol-3-yl)benzotriazole
CID 45104177
1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
CID 107085795
1-[5-(benzotriazol-1-yl)thiophen-2-yl]ethanone
CID 177445338
1-(3,5,6-trifluoro-2-pyridinyl)benzotriazole
CID 114072752
1-(6-chloropyridazin-3-yl)benzotriazole
CID 43213118
2-(benzotriazol-1-yl)quinoxaline
CID 11096911
3-(benzotriazol-1-yl)-5-bromobenzonitrile
CID 102817617
1-(3,5-dichloro-2-pyridinyl)benzotriazole
CID 4825894
2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
CID 114892143

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole?
The IUPAC name of 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole (CID 64623509) is 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole?
The canonical SMILES for 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole is Brc1nnc(-n2nnc3ccccc32)s1.
What is the InChIKey of 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole?
The InChIKey is XIBYXRWLXIZYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN5S/c9-7-11-12-8(15-7)14-6-4-2-1-3-5(6)10-13-14/h1-4H.
What are the key properties of 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole?
2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole has a molecular weight of 282.13 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-5-bromo-1,3,4-thiadiazole is sourced from PubChem (CID 64623509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).