ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

C11H18FN3O2 — CID 174174995

IUPACethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCCC1CC(F)C2N=C(C(=O)OCC)NN12
InChIInChI=1S/C11H18FN3O2/c1-3-5-7-6-8(12)10-13-9(14-15(7)10)11(16)17-4-2/h7-8,10H,3-6H2,1-2H3,(H,13,14)
InChIKeyHIOFYDFZZRPENI-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.00
Rot. Bonds4

About ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 174174995) has the molecular formula C11H18FN3O2 and a molecular weight of 243.28 g/mol. Its IUPAC name is ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID174174995
Molecular FormulaC11H18FN3O2
Molecular Weight243.28 g/mol
Exact Mass243.14
IUPAC Nameethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCCC1CC(F)C2N=C(C(=O)OCC)NN12
InChIInChI=1S/C11H18FN3O2/c1-3-5-7-6-8(12)10-13-9(14-15(7)10)11(16)17-4-2/h7-8,10H,3-6H2,1-2H3,(H,13,14)
InChIKeyHIOFYDFZZRPENI-UHFFFAOYSA-N
XLogP1.00
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 174174995) is ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCCC1CC(F)C2N=C(C(=O)OCC)NN12.
What is the InChIKey of ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is HIOFYDFZZRPENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O2/c1-3-5-7-6-8(12)10-13-9(14-15(7)10)11(16)17-4-2/h7-8,10H,3-6H2,1-2H3,(H,13,14).
What are the key properties of ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-5-propyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 174174995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).