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

C15H17F2N3 — CID 167297273

IUPAC(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H](c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H17F2N3/c16-11-8-12(9-4-2-1-3-5-9)20-15(11)18-14(19-20)13(17)10-6-7-10/h1-4,9-13H,5-8H2/t9?,11-,12-,13-/m0/s1
InChIKeyZCWVXZPOAHTSQP-IPAOXHAUSA-N
MW277.32 g/mol
LogP3.79
Rot. Bonds3

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

(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167297273) has the molecular formula C15H17F2N3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167297273
Molecular FormulaC15H17F2N3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H](c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC1
InChIInChI=1S/C15H17F2N3/c16-11-8-12(9-4-2-1-3-5-9)20-15(11)18-14(19-20)13(17)10-6-7-10/h1-4,9-13H,5-8H2/t9?,11-,12-,13-/m0/s1
InChIKeyZCWVXZPOAHTSQP-IPAOXHAUSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167297273) is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is F[C@H](c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F)C1CC1.
What is the InChIKey of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is ZCWVXZPOAHTSQP-IPAOXHAUSA-N. The full InChI is InChI=1S/C15H17F2N3/c16-11-8-12(9-4-2-1-3-5-9)20-15(11)18-14(19-20)13(17)10-6-7-10/h1-4,9-13H,5-8H2/t9?,11-,12-,13-/m0/s1.
What are the key properties of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 277.32 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167297273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).