(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C16H17F2N3 — CID 137412513

IUPAC(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)[C@H](C1C=CC(F)=CC1)C[C@@H]2F)C1CC1
InChIInChI=1S/C16H17F2N3/c1-9(10-2-3-10)15-19-16-13(18)8-14(21(16)20-15)11-4-6-12(17)7-5-11/h4,6-7,10-11,13-14H,1-3,5,8H2/t11?,13-,14-/m0/s1
InChIKeyQPYHWMQGAZKXQC-VNXPTHQBSA-N
MW289.33 g/mol
LogP4.09
Rot. Bonds3

About (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 137412513) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID137412513
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC=C(c1nc2n(n1)[C@H](C1C=CC(F)=CC1)C[C@@H]2F)C1CC1
InChIInChI=1S/C16H17F2N3/c1-9(10-2-3-10)15-19-16-13(18)8-14(21(16)20-15)11-4-6-12(17)7-5-11/h4,6-7,10-11,13-14H,1-3,5,8H2/t11?,13-,14-/m0/s1
InChIKeyQPYHWMQGAZKXQC-VNXPTHQBSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 137412513) is (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C=C(c1nc2n(n1)[C@H](C1C=CC(F)=CC1)C[C@@H]2F)C1CC1.
What is the InChIKey of (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is QPYHWMQGAZKXQC-VNXPTHQBSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-9(10-2-3-10)15-19-16-13(18)8-14(21(16)20-15)11-4-6-12(17)7-5-11/h4,6-7,10-11,13-14H,1-3,5,8H2/t11?,13-,14-/m0/s1.
What are the key properties of (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 289.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-(1-cyclopropylethenyl)-7-fluoro-5-(4-fluorocyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 137412513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).