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

C12H11FN4S — CID 66423127

IUPAC3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCCCNc1nnc(-c2cc(F)cc(C#N)c2)s1
InChIInChI=1S/C12H11FN4S/c1-2-3-15-12-17-16-11(18-12)9-4-8(7-14)5-10(13)6-9/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeyYJUULLWUMHTQMO-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.04
Rot. Bonds4

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

3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 66423127) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile
PubChem CID66423127
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile
SMILESCCCNc1nnc(-c2cc(F)cc(C#N)c2)s1
InChIInChI=1S/C12H11FN4S/c1-2-3-15-12-17-16-11(18-12)9-4-8(7-14)5-10(13)6-9/h4-6H,2-3H2,1H3,(H,15,17)
InChIKeyYJUULLWUMHTQMO-UHFFFAOYSA-N
XLogP3.04
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile (CID 66423127) is 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile is CCCNc1nnc(-c2cc(F)cc(C#N)c2)s1.
What is the InChIKey of 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile?
The InChIKey is YJUULLWUMHTQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-2-3-15-12-17-16-11(18-12)9-4-8(7-14)5-10(13)6-9/h4-6H,2-3H2,1H3,(H,15,17).
What are the key properties of 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile?
3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 262.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 66423127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).