N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine

C8H9FN6O2S — CID 71460393

IUPACN-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2cn(CC[18F])nn2)s1
InChIInChI=1S/C8H9FN6O2S/c9-1-2-14-5-6(12-13-14)3-10-8-11-4-7(18-8)15(16)17/h4-5H,1-3H2,(H,10,11)/i9-1
InChIKeyOYUKUYVQOYIAOX-RVRFMXCPSA-N
MW271.27 g/mol
LogP1.22
Rot. Bonds6

About N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine

N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine (PubChem CID 71460393) has the molecular formula C8H9FN6O2S and a molecular weight of 271.27 g/mol. Its IUPAC name is N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine
PubChem CID71460393
Molecular FormulaC8H9FN6O2S
Molecular Weight271.27 g/mol
Exact Mass271.05
IUPAC NameN-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2cn(CC[18F])nn2)s1
InChIInChI=1S/C8H9FN6O2S/c9-1-2-14-5-6(12-13-14)3-10-8-11-4-7(18-8)15(16)17/h4-5H,1-3H2,(H,10,11)/i9-1
InChIKeyOYUKUYVQOYIAOX-RVRFMXCPSA-N
XLogP1.22
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine (CID 71460393) is N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(NCc2cn(CC[18F])nn2)s1.
What is the InChIKey of N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine?
The InChIKey is OYUKUYVQOYIAOX-RVRFMXCPSA-N. The full InChI is InChI=1S/C8H9FN6O2S/c9-1-2-14-5-6(12-13-14)3-10-8-11-4-7(18-8)15(16)17/h4-5H,1-3H2,(H,10,11)/i9-1.
What are the key properties of N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine?
N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine has a molecular weight of 271.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 71460393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).