1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one

C14H16FN3O — CID 137412574

IUPAC1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
SMILESCCC(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)[C@@H](F)C2
InChIInChI=1S/C14H16FN3O/c1-2-11(19)14-16-12-8-10(15)13(18(12)17-14)9-6-4-3-5-7-9/h3-6,9-10,13H,2,7-8H2,1H3/t9?,10-,13+/m0/s1
InChIKeyATKNQNBONRJSDY-QQIFVLEESA-N
MW261.30 g/mol
LogP2.44
Rot. Bonds3

About 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one

1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one (PubChem CID 137412574) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
PubChem CID137412574
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one
SMILESCCC(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)[C@@H](F)C2
InChIInChI=1S/C14H16FN3O/c1-2-11(19)14-16-12-8-10(15)13(18(12)17-14)9-6-4-3-5-7-9/h3-6,9-10,13H,2,7-8H2,1H3/t9?,10-,13+/m0/s1
InChIKeyATKNQNBONRJSDY-QQIFVLEESA-N
XLogP2.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The IUPAC name of 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one (CID 137412574) is 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The canonical SMILES for 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one is CCC(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)[C@@H](F)C2.
What is the InChIKey of 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
The InChIKey is ATKNQNBONRJSDY-QQIFVLEESA-N. The full InChI is InChI=1S/C14H16FN3O/c1-2-11(19)14-16-12-8-10(15)13(18(12)17-14)9-6-4-3-5-7-9/h3-6,9-10,13H,2,7-8H2,1H3/t9?,10-,13+/m0/s1.
What are the key properties of 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one?
1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one has a molecular weight of 261.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6S)-5-cyclohexa-2,4-dien-1-yl-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]propan-1-one is sourced from PubChem (CID 137412574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).