3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile

C11H9FN4OS — CID 107668149

IUPAC3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
SMILESCNc1nnc(COc2ccc(C#N)cc2F)s1
InChIInChI=1S/C11H9FN4OS/c1-14-11-16-15-10(18-11)6-17-9-3-2-7(5-13)4-8(9)12/h2-4H,6H2,1H3,(H,14,16)
InChIKeyYLFVWCPVUCIWBH-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.17
Rot. Bonds4

About 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile

3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile (PubChem CID 107668149) has the molecular formula C11H9FN4OS and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
PubChem CID107668149
Molecular FormulaC11H9FN4OS
Molecular Weight264.29 g/mol
Exact Mass264.05
IUPAC Name3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
SMILESCNc1nnc(COc2ccc(C#N)cc2F)s1
InChIInChI=1S/C11H9FN4OS/c1-14-11-16-15-10(18-11)6-17-9-3-2-7(5-13)4-8(9)12/h2-4H,6H2,1H3,(H,14,16)
InChIKeyYLFVWCPVUCIWBH-UHFFFAOYSA-N
XLogP2.17
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile (CID 107668149) is 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile is CNc1nnc(COc2ccc(C#N)cc2F)s1.
What is the InChIKey of 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The InChIKey is YLFVWCPVUCIWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4OS/c1-14-11-16-15-10(18-11)6-17-9-3-2-7(5-13)4-8(9)12/h2-4H,6H2,1H3,(H,14,16).
What are the key properties of 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile has a molecular weight of 264.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 107668149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).