1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile

C7H6BrN3S — CID 177049682

IUPAC1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2nnc(Br)s2)CCC1
InChIInChI=1S/C7H6BrN3S/c8-6-11-10-5(12-6)7(4-9)2-1-3-7/h1-3H2
InChIKeyMZCWILGWESSMAT-UHFFFAOYSA-N
MW244.12 g/mol
LogP2.25
Rot. Bonds1

About 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile

1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile (PubChem CID 177049682) has the molecular formula C7H6BrN3S and a molecular weight of 244.12 g/mol. Its IUPAC name is 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile
PubChem CID177049682
Molecular FormulaC7H6BrN3S
Molecular Weight244.12 g/mol
Exact Mass242.95
IUPAC Name1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile
SMILESN#CC1(c2nnc(Br)s2)CCC1
InChIInChI=1S/C7H6BrN3S/c8-6-11-10-5(12-6)7(4-9)2-1-3-7/h1-3H2
InChIKeyMZCWILGWESSMAT-UHFFFAOYSA-N
XLogP2.25
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Bromo-5-(1-methylcyclobutyl)-1,3,4-thiadiazole
CID 115039271
1-(1,3,4-Thiadiazol-2-yl)cyclobutane-1-carbonitrile
CID 130544245

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile (CID 177049682) is 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile is N#CC1(c2nnc(Br)s2)CCC1.
What is the InChIKey of 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile?
The InChIKey is MZCWILGWESSMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S/c8-6-11-10-5(12-6)7(4-9)2-1-3-7/h1-3H2.
What are the key properties of 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile?
1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile has a molecular weight of 244.12 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3,4-thiadiazol-2-yl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 177049682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).