3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile

C9H11F3N4S — CID 103383875

IUPAC3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCCCC(F)(F)F
InChIInChI=1S/C9H11F3N4S/c10-9(11,12)3-1-2-4-15-8-6(5-13)7(14)16-17-8/h15H,1-4H2,(H2,14,16)
InChIKeyHOWROZXVGLCYLF-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.74
Rot. Bonds5

About 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile

3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 103383875) has the molecular formula C9H11F3N4S and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile
PubChem CID103383875
Molecular FormulaC9H11F3N4S
Molecular Weight264.28 g/mol
Exact Mass264.07
IUPAC Name3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCCCC(F)(F)F
InChIInChI=1S/C9H11F3N4S/c10-9(11,12)3-1-2-4-15-8-6(5-13)7(14)16-17-8/h15H,1-4H2,(H2,14,16)
InChIKeyHOWROZXVGLCYLF-UHFFFAOYSA-N
XLogP2.74
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile (CID 103383875) is 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(N)nsc1NCCCCC(F)(F)F.
What is the InChIKey of 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is HOWROZXVGLCYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4S/c10-9(11,12)3-1-2-4-15-8-6(5-13)7(14)16-17-8/h15H,1-4H2,(H2,14,16).
What are the key properties of 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile?
3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 264.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 103383875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).