4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile

C10H3BrF3N3OS — CID 113315498

IUPAC4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2nnc(Br)s2)c(C(F)(F)F)c1
InChIInChI=1S/C10H3BrF3N3OS/c11-8-16-17-9(19-8)18-7-2-1-5(4-15)3-6(7)10(12,13)14/h1-3H
InChIKeyITHHZODXNXHABD-UHFFFAOYSA-N
MW350.12 g/mol
LogP3.98
Rot. Bonds2

About 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile

4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 113315498) has the molecular formula C10H3BrF3N3OS and a molecular weight of 350.12 g/mol. Its IUPAC name is 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile
PubChem CID113315498
Molecular FormulaC10H3BrF3N3OS
Molecular Weight350.12 g/mol
Exact Mass348.91
IUPAC Name4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2nnc(Br)s2)c(C(F)(F)F)c1
InChIInChI=1S/C10H3BrF3N3OS/c11-8-16-17-9(19-8)18-7-2-1-5(4-15)3-6(7)10(12,13)14/h1-3H
InChIKeyITHHZODXNXHABD-UHFFFAOYSA-N
XLogP3.98
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile (CID 113315498) is 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2nnc(Br)s2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ITHHZODXNXHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3BrF3N3OS/c11-8-16-17-9(19-8)18-7-2-1-5(4-15)3-6(7)10(12,13)14/h1-3H.
What are the key properties of 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile?
4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 350.12 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 113315498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).