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

C13H13FN4OS — CID 107668148

IUPAC3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
SMILESCCCNc1nnc(COc2ccc(C#N)cc2F)s1
InChIInChI=1S/C13H13FN4OS/c1-2-5-16-13-18-17-12(20-13)8-19-11-4-3-9(7-15)6-10(11)14/h3-4,6H,2,5,8H2,1H3,(H,16,18)
InChIKeySBQXBTYLIQJFNP-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.95
Rot. Bonds6

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

3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile (PubChem CID 107668148) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
PubChem CID107668148
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
SMILESCCCNc1nnc(COc2ccc(C#N)cc2F)s1
InChIInChI=1S/C13H13FN4OS/c1-2-5-16-13-18-17-12(20-13)8-19-11-4-3-9(7-15)6-10(11)14/h3-4,6H,2,5,8H2,1H3,(H,16,18)
InChIKeySBQXBTYLIQJFNP-UHFFFAOYSA-N
XLogP2.95
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.95
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-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile (CID 107668148) is 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile is CCCNc1nnc(COc2ccc(C#N)cc2F)s1.
What is the InChIKey of 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
The InChIKey is SBQXBTYLIQJFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-2-5-16-13-18-17-12(20-13)8-19-11-4-3-9(7-15)6-10(11)14/h3-4,6H,2,5,8H2,1H3,(H,16,18).
What are the key properties of 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile?
3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 107668148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).