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

C15H20FN3OS — CID 167284951

IUPAC(5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)S(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C15H20FN3OS/c1-15(2,3)21(20)14-17-13-11(16)9-12(19(13)18-14)10-7-5-4-6-8-10/h4-7,10-12H,8-9H2,1-3H3/t10?,11-,12-,21?/m0/s1
InChIKeySFPAPSQRLLYQFX-QKAZJRGOSA-N
MW309.41 g/mol
LogP3.27
Rot. Bonds2

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

(5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 167284951) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID167284951
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name(5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)S(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C15H20FN3OS/c1-15(2,3)21(20)14-17-13-11(16)9-12(19(13)18-14)10-7-5-4-6-8-10/h4-7,10-12H,8-9H2,1-3H3/t10?,11-,12-,21?/m0/s1
InChIKeySFPAPSQRLLYQFX-QKAZJRGOSA-N
XLogP3.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-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-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 167284951) is (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC(C)(C)S(=O)c1nc2n(n1)[C@H](C1C=CC=CC1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is SFPAPSQRLLYQFX-QKAZJRGOSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-15(2,3)21(20)14-17-13-11(16)9-12(19(13)18-14)10-7-5-4-6-8-10/h4-7,10-12H,8-9H2,1-3H3/t10?,11-,12-,21?/m0/s1.
What are the key properties of (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 309.41 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-tert-butylsulfinyl-5-cyclohexa-2,4-dien-1-yl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 167284951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).