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

C16H22FN3 — CID 134571886

IUPAC(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C16H22FN3/c1-15(2,3)14-18-13-11(17)10-12(20(13)19-14)16(4)8-6-5-7-9-16/h5-8,11-12H,9-10H2,1-4H3/t11-,12-,16?/m0/s1
InChIKeyGFLHFWNKRQDHLJ-YSWZKLOHSA-N
MW275.37 g/mol
LogP4.05
Rot. Bonds1

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

(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 134571886) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID134571886
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCC(C)(C)c1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F
InChIInChI=1S/C16H22FN3/c1-15(2,3)14-18-13-11(17)10-12(20(13)19-14)16(4)8-6-5-7-9-16/h5-8,11-12H,9-10H2,1-4H3/t11-,12-,16?/m0/s1
InChIKeyGFLHFWNKRQDHLJ-YSWZKLOHSA-N
XLogP4.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-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-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 134571886) is (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-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-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is CC(C)(C)c1nc2n(n1)[C@H](C1(C)C=CC=CC1)C[C@@H]2F.
What is the InChIKey of (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is GFLHFWNKRQDHLJ-YSWZKLOHSA-N. The full InChI is InChI=1S/C16H22FN3/c1-15(2,3)14-18-13-11(17)10-12(20(13)19-14)16(4)8-6-5-7-9-16/h5-8,11-12H,9-10H2,1-4H3/t11-,12-,16?/m0/s1.
What are the key properties of (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 275.37 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-tert-butyl-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 134571886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).