4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole

C7H9BrN4 — CID 106463421

IUPAC4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole
SMILESCn1nnc(Br)c1C1=CCNC1
InChIInChI=1S/C7H9BrN4/c1-12-6(7(8)10-11-12)5-2-3-9-4-5/h2,9H,3-4H2,1H3
InChIKeyRRJDCMKFILLODQ-UHFFFAOYSA-N
MW229.08 g/mol
LogP0.56
Rot. Bonds1

About 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole

4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole (PubChem CID 106463421) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole
PubChem CID106463421
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole
SMILESCn1nnc(Br)c1C1=CCNC1
InChIInChI=1S/C7H9BrN4/c1-12-6(7(8)10-11-12)5-2-3-9-4-5/h2,9H,3-4H2,1H3
InChIKeyRRJDCMKFILLODQ-UHFFFAOYSA-N
XLogP0.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-5-[1-(2-fluoroethyl)triazol-4-yl]-1-methyltriazole
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole?
The IUPAC name of 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole (CID 106463421) is 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole?
The canonical SMILES for 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole is Cn1nnc(Br)c1C1=CCNC1.
What is the InChIKey of 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole?
The InChIKey is RRJDCMKFILLODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4/c1-12-6(7(8)10-11-12)5-2-3-9-4-5/h2,9H,3-4H2,1H3.
What are the key properties of 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole?
4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole has a molecular weight of 229.08 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyltriazole is sourced from PubChem (CID 106463421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).