[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone

C14H16FN3O — CID 137412386

IUPAC[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
SMILESC=CC(=C)[C@H]1C[C@@H](F)c2nc(C(=O)[C@@H]3C[C@@H]3C)nn21
InChIInChI=1S/C14H16FN3O/c1-4-7(2)11-6-10(15)14-16-13(17-18(11)14)12(19)9-5-8(9)3/h4,8-11H,1-2,5-6H2,3H3/t8-,9+,10+,11+/m0/s1
InChIKeyJCEMVVUGHGVAFG-LNFKQOIKSA-N
MW261.30 g/mol
LogP2.81
Rot. Bonds4

About [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone

[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone (PubChem CID 137412386) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
PubChem CID137412386
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
SMILESC=CC(=C)[C@H]1C[C@@H](F)c2nc(C(=O)[C@@H]3C[C@@H]3C)nn21
InChIInChI=1S/C14H16FN3O/c1-4-7(2)11-6-10(15)14-16-13(17-18(11)14)12(19)9-5-8(9)3/h4,8-11H,1-2,5-6H2,3H3/t8-,9+,10+,11+/m0/s1
InChIKeyJCEMVVUGHGVAFG-LNFKQOIKSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone?
The IUPAC name of [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone (CID 137412386) is [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone?
The canonical SMILES for [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone is C=CC(=C)[C@H]1C[C@@H](F)c2nc(C(=O)[C@@H]3C[C@@H]3C)nn21.
What is the InChIKey of [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone?
The InChIKey is JCEMVVUGHGVAFG-LNFKQOIKSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-4-7(2)11-6-10(15)14-16-13(17-18(11)14)12(19)9-5-8(9)3/h4,8-11H,1-2,5-6H2,3H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone?
[(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone has a molecular weight of 261.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R)-5-buta-1,3-dien-2-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(1R,2S)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 137412386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).