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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Related Compounds

3-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]-5-fluorobenzonitrile
CID 66423334
5-(4-fluorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 61037154
3-[3,5-dichloro-6-(propylamino)-2-pyridinyl]-5-fluorobenzonitrile
CID 102753566
5-(5-fluoro-1-benzofuran-2-yl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 114734790
4-[5-(propylamino)-1,3,4-thiadiazol-2-yl]benzaldehyde
CID 123397173
3-fluoro-5-[2-[1-(propylamino)ethyl]phenyl]benzonitrile
CID 66423884
4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propylaniline
CID 165056406
5-(5-bromo-2-fluorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 79742623
3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
CID 80610430
3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)amino]-5-fluorobenzonitrile
CID 102815682
3-[2-(ethylamino)ethylamino]-5-fluorobenzonitrile
CID 102818911
5-(1-benzofuran-2-yl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 114734394

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).