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

C11H11BrClN3 — CID 138553756

IUPAC(5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCl[C@H]1C[C@@H](C2C=CC=CC2)n2nc(Br)nc21
InChIInChI=1S/C11H11BrClN3/c12-11-14-10-8(13)6-9(16(10)15-11)7-4-2-1-3-5-7/h1-4,7-9H,5-6H2/t7?,8-,9-/m0/s1
InChIKeyJIONJCYKHZPAGY-NPPUSCPJSA-N
MW300.59 g/mol
LogP3.40
Rot. Bonds1

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

(5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138553756) has the molecular formula C11H11BrClN3 and a molecular weight of 300.59 g/mol. Its IUPAC name is (5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138553756
Molecular FormulaC11H11BrClN3
Molecular Weight300.59 g/mol
Exact Mass298.98
IUPAC Name(5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCl[C@H]1C[C@@H](C2C=CC=CC2)n2nc(Br)nc21
InChIInChI=1S/C11H11BrClN3/c12-11-14-10-8(13)6-9(16(10)15-11)7-4-2-1-3-5-7/h1-4,7-9H,5-6H2/t7?,8-,9-/m0/s1
InChIKeyJIONJCYKHZPAGY-NPPUSCPJSA-N
XLogP3.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138553756) is (5S,7S)-2-bromo-7-chloro-5-cyclohexa-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-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is Cl[C@H]1C[C@@H](C2C=CC=CC2)n2nc(Br)nc21.
What is the InChIKey of (5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is JIONJCYKHZPAGY-NPPUSCPJSA-N. The full InChI is InChI=1S/C11H11BrClN3/c12-11-14-10-8(13)6-9(16(10)15-11)7-4-2-1-3-5-7/h1-4,7-9H,5-6H2/t7?,8-,9-/m0/s1.
What are the key properties of (5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 300.59 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-bromo-7-chloro-5-cyclohexa-2,4-dien-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138553756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).