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

C15H18FN3O2S — CID 138605495

IUPAC(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC[C@H]1C[C@@H]1S(=O)(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C15H18FN3O2S/c1-9-7-13(9)22(20,21)15-17-14-11(16)8-12(19(14)18-15)10-5-3-2-4-6-10/h2-5,9-13H,6-8H2,1H3/t9-,10?,11-,12-,13-/m0/s1
InChIKeyKXHNEHQRIGIHJI-GVPCSFRDSA-N
MW323.39 g/mol
LogP2.55
Rot. Bonds3

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

(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138605495) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-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-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138605495
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESC[C@H]1C[C@@H]1S(=O)(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C15H18FN3O2S/c1-9-7-13(9)22(20,21)15-17-14-11(16)8-12(19(14)18-15)10-5-3-2-4-6-10/h2-5,9-13H,6-8H2,1H3/t9-,10?,11-,12-,13-/m0/s1
InChIKeyKXHNEHQRIGIHJI-GVPCSFRDSA-N
XLogP2.55
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-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-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-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-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138605495) is (5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-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-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-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-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is C[C@H]1C[C@@H]1S(=O)(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is KXHNEHQRIGIHJI-GVPCSFRDSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-9-7-13(9)22(20,21)15-17-14-11(16)8-12(19(14)18-15)10-5-3-2-4-6-10/h2-5,9-13H,6-8H2,1H3/t9-,10?,11-,12-,13-/m0/s1.
What are the key properties of (5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 323.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-cyclohexa-2,4-dien-1-yl-7-fluoro-2-[(1S,2S)-2-methylcyclopropyl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138605495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).