ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

C8H10FN3O2 — CID 137412407

IUPACethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)CC(F)C2
InChIInChI=1S/C8H10FN3O2/c1-2-14-8(13)7-10-6-3-5(9)4-12(6)11-7/h5H,2-4H2,1H3
InChIKeyPKMMFLMTDVCQOA-UHFFFAOYSA-N
MW199.18 g/mol
LogP0.35
Rot. Bonds2

About ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate

ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (PubChem CID 137412407) has the molecular formula C8H10FN3O2 and a molecular weight of 199.18 g/mol. Its IUPAC name is ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
PubChem CID137412407
Molecular FormulaC8H10FN3O2
Molecular Weight199.18 g/mol
Exact Mass199.08
IUPAC Nameethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
SMILESCCOC(=O)c1nc2n(n1)CC(F)C2
InChIInChI=1S/C8H10FN3O2/c1-2-14-8(13)7-10-6-3-5(9)4-12(6)11-7/h5H,2-4H2,1H3
InChIKeyPKMMFLMTDVCQOA-UHFFFAOYSA-N
XLogP0.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-cyclopropyl-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63381651
ethyl 5-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-3-carboxylate
CID 63382492
ethyl 3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 122163763
1H-1,2,4-Triazole-5-carboxylic acid, 3-methyl-1-(1-methylethyl)-, ethyl ester
CID 58204754
5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 134563826
ethyl 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 134564020
ethyl (5S)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 134571285
ethyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 134607493
methyl 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 135136248
ethyl 5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 137408014
ethyl (5R,7S)-5-(cyclopropylmethyl)-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 137408016
5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 137408029

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate (CID 137412407) is ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is CCOC(=O)c1nc2n(n1)CC(F)C2.
What is the InChIKey of ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
The InChIKey is PKMMFLMTDVCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2/c1-2-14-8(13)7-10-6-3-5(9)4-12(6)11-7/h5H,2-4H2,1H3.
What are the key properties of ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate?
ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate has a molecular weight of 199.18 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate is sourced from PubChem (CID 137412407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).