[1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid

C11H13F3IN5O3 — CID 67532949

IUPAC[1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CI)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H13F3IN5O3/c12-11(13,14)9-18-17-7-5-19(1-2-20(7)9)8(21)3-6(4-15)16-10(22)23/h6,16H,1-5H2,(H,22,23)
InChIKeyKCHCFHLWQDAGTN-UHFFFAOYSA-N
MW447.16 g/mol
LogP1.10
Rot. Bonds4

About [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid

[1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid (PubChem CID 67532949) has the molecular formula C11H13F3IN5O3 and a molecular weight of 447.16 g/mol. Its IUPAC name is [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid
PubChem CID67532949
Molecular FormulaC11H13F3IN5O3
Molecular Weight447.16 g/mol
Exact Mass447.00
IUPAC Name[1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CI)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H13F3IN5O3/c12-11(13,14)9-18-17-7-5-19(1-2-20(7)9)8(21)3-6(4-15)16-10(22)23/h6,16H,1-5H2,(H,22,23)
InChIKeyKCHCFHLWQDAGTN-UHFFFAOYSA-N
XLogP1.10
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.16
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid?
The IUPAC name of [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid (CID 67532949) is [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid is O=C(O)NC(CI)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid?
The InChIKey is KCHCFHLWQDAGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3IN5O3/c12-11(13,14)9-18-17-7-5-19(1-2-20(7)9)8(21)3-6(4-15)16-10(22)23/h6,16H,1-5H2,(H,22,23).
What are the key properties of [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid?
[1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 447.16 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-iodo-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67532949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).