3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile

C9H10F3N3S — CID 115522986

IUPAC3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCCC(F)(F)F)c1C#N
InChIInChI=1S/C9H10F3N3S/c1-6-7(5-13)8(16-15-6)14-4-2-3-9(10,11)12/h14H,2-4H2,1H3
InChIKeyDTALDPINZWINOK-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.08
Rot. Bonds4

About 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile

3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 115522986) has the molecular formula C9H10F3N3S and a molecular weight of 249.26 g/mol. Its IUPAC name is 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
PubChem CID115522986
Molecular FormulaC9H10F3N3S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC Name3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCCCC(F)(F)F)c1C#N
InChIInChI=1S/C9H10F3N3S/c1-6-7(5-13)8(16-15-6)14-4-2-3-9(10,11)12/h14H,2-4H2,1H3
InChIKeyDTALDPINZWINOK-UHFFFAOYSA-N
XLogP3.08
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile (CID 115522986) is 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile is Cc1nsc(NCCCC(F)(F)F)c1C#N.
What is the InChIKey of 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is DTALDPINZWINOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3S/c1-6-7(5-13)8(16-15-6)14-4-2-3-9(10,11)12/h14H,2-4H2,1H3.
What are the key properties of 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 249.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 115522986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).